TY  - CONF
AU  - Đunović, Aleksandra B.
AU  - Veljković, Ivana S.
AU  - Šajatović, Vanja
AU  - Veljković, Dušan Ž.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5827
AB  - It is known that halogen interactions can be a tool for modifying the potential above the
central regions of the molecular surfaces of halogen-substituted high-energy molecules
(HEMs), which is directly related to the sensitivity towards detonation of those molecules.
Also, it is known that the substitution of hydrogen with halogen in some organic molecules
which contain a nitro group can affect the dissociation energy of the C – N bond. In this
work the molecules of 1,4- and 2,3-halo substituted 5,8-dinitronaphthalene were studied.
Electrostatic potential maps were calculated for each of these molecules using the
PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain the maps of
electrostatic potential. The dissociation energies of C – N bonds in the mentioned molecules
were calculated using the SAPT program. Also, the heats of formation and the Widberg bond
order were calculated. The results indicate that the halogens will have a much greater
influence on the potentials above the central regions of the molecular surfaces in the case
when they are located at positions 2 and 3 in 5,8-dinitronaphthalene. However, halogens in
positions 1 and 4 lead to a significant decrease in the dissociation energy of C – N bonds,
compared to 2,3-substituted analogues. It is believed that these differences are the results of
different characteristics of the halogens, but also their positions in relation to the nitro
groups.
Acknowledgments
This research was supported by the Science Fund of the Republic of Serbia, PROMIS,
#6066886, CD-HEM.
C3  - Twentieth Young Researchers Conference – Materials Science and Engineering
T1  - Role of halogen substituents in the design of halogen-containing high energy materials
SP  - 23
EP  - 23
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5827
ER  - 

@conference{
author = "Đunović, Aleksandra B. and Veljković, Ivana S. and Šajatović, Vanja and Veljković, Dušan Ž.",
year = "2022",
abstract = "It is known that halogen interactions can be a tool for modifying the potential above the
central regions of the molecular surfaces of halogen-substituted high-energy molecules
(HEMs), which is directly related to the sensitivity towards detonation of those molecules.
Also, it is known that the substitution of hydrogen with halogen in some organic molecules
which contain a nitro group can affect the dissociation energy of the C – N bond. In this
work the molecules of 1,4- and 2,3-halo substituted 5,8-dinitronaphthalene were studied.
Electrostatic potential maps were calculated for each of these molecules using the
PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain the maps of
electrostatic potential. The dissociation energies of C – N bonds in the mentioned molecules
were calculated using the SAPT program. Also, the heats of formation and the Widberg bond
order were calculated. The results indicate that the halogens will have a much greater
influence on the potentials above the central regions of the molecular surfaces in the case
when they are located at positions 2 and 3 in 5,8-dinitronaphthalene. However, halogens in
positions 1 and 4 lead to a significant decrease in the dissociation energy of C – N bonds,
compared to 2,3-substituted analogues. It is believed that these differences are the results of
different characteristics of the halogens, but also their positions in relation to the nitro
groups.
Acknowledgments
This research was supported by the Science Fund of the Republic of Serbia, PROMIS,
#6066886, CD-HEM.",
journal = "Twentieth Young Researchers Conference – Materials Science and Engineering",
title = "Role of halogen substituents in the design of halogen-containing high energy materials",
pages = "23-23",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5827"
}

Đunović, A. B., Veljković, I. S., Šajatović, V.,& Veljković, D. Ž.. (2022). Role of halogen substituents in the design of halogen-containing high energy materials. in Twentieth Young Researchers Conference – Materials Science and Engineering, 23-23.
https://hdl.handle.net/21.15107/rcub_cherry_5827

Đunović AB, Veljković IS, Šajatović V, Veljković DŽ. Role of halogen substituents in the design of halogen-containing high energy materials. in Twentieth Young Researchers Conference – Materials Science and Engineering. 2022;:23-23.
https://hdl.handle.net/21.15107/rcub_cherry_5827 .

Đunović, Aleksandra B., Veljković, Ivana S., Šajatović, Vanja, Veljković, Dušan Ž., "Role of halogen substituents in the design of halogen-containing high energy materials" in Twentieth Young Researchers Conference – Materials Science and Engineering (2022):23-23,
https://hdl.handle.net/21.15107/rcub_cherry_5827 .

TY  - CONF
AU  - Kretić, Danijela  S.
AU  - Veljković, Ivana S.
AU  - Đunović, Aleksandra B.
AU  - Veljković, Dušan Ž.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5829
AB  - Chelate coordination compounds represent a new class of promising highly energetic
materials with improved performance and stability. In this work, we used quantum
chemical calculations to predict detonation characteristics of selected nitro-acetylacetonato
complexes of transition metals. Electrostatic potential maps and bond dissociation energies
of C-NO2 bonds were calculated for these complexes and analyzed. Selected nitroacetylacetonato complexes were prepared and characterized by UV/VIS spectroscopy. The
results of the open-flame tests showed that nitro-acetylacetonato complexes burn upon
ignition and that these molecules could be used as a new class of highly energetic
materials.
Acknowledgment: This research was supported by the Science Fund of the Republic of
Serbia, PROMIS, #6066886, CD-HEM.
C3  - 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings
T1  - Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5829
ER  - 

@conference{
author = "Kretić, Danijela  S. and Veljković, Ivana S. and Đunović, Aleksandra B. and Veljković, Dušan Ž.",
year = "2022",
abstract = "Chelate coordination compounds represent a new class of promising highly energetic
materials with improved performance and stability. In this work, we used quantum
chemical calculations to predict detonation characteristics of selected nitro-acetylacetonato
complexes of transition metals. Electrostatic potential maps and bond dissociation energies
of C-NO2 bonds were calculated for these complexes and analyzed. Selected nitroacetylacetonato complexes were prepared and characterized by UV/VIS spectroscopy. The
results of the open-flame tests showed that nitro-acetylacetonato complexes burn upon
ignition and that these molecules could be used as a new class of highly energetic
materials.
Acknowledgment: This research was supported by the Science Fund of the Republic of
Serbia, PROMIS, #6066886, CD-HEM.",
journal = "58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings",
title = "Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5829"
}

Kretić, Danijela  S., Veljković, I. S., Đunović, A. B.,& Veljković, D. Ž.. (2022). Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies. in 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings.
https://hdl.handle.net/21.15107/rcub_cherry_5829

Kretić, Danijela  S., Veljković IS, Đunović AB, Veljković DŽ. Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies. in 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings. 2022;.
https://hdl.handle.net/21.15107/rcub_cherry_5829 .

Kretić, Danijela  S., Veljković, Ivana S., Đunović, Aleksandra B., Veljković, Dušan Ž., "Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies" in 58th Meeting of the Serbian Chemical Society, Belgrade, Serbia, 9th-10th June, 2022. In: Book of Abstracts and Proceedings (2022),
https://hdl.handle.net/21.15107/rcub_cherry_5829 .

TY  - CONF
AU  - Đunović, Aleksandra B.
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan Ž.
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5832
AB  - Sensitivity towards detonation of high energetic materials (HEMs) and the positive
potential in the central regions of their molecular surfaces are directly related. The
presence of halogen atoms in HEMs creates the possibility for halogen bonding which
can be used for modifying of electrostatic potential values [1]. Also, it has been noticed
that the substitution of hydrogen atoms by halogen atoms in molecules like nitromethane
leads to a decrease of bond dissociation energy values (BDE) for the C–N bond [2].
In this paper, the geometries and potentials in the central regions of molecular surfaces
of 1,4-dihalo-5,8-dinitronaphthalene and 2,3-dihalo-5,8-dinitronaphthalene were
analyzed. Optimal geometries and maps of electrostatic potential (MEP) were calculated
using PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain
MEP for the mentioned molecules. Bond dissociation energies for optimized geometries
were calculated using SAPT program.
Results showed that the potentials above the central regions of molecular sufaces in the
2,3-dihalo-5,8-dinitronaphthalene molecules are higher than in the case of 1,4-dihalo-
5,8-dinitronaphthalene analogues. The most significant difference was detected in the
case of molecules with chlorine as a substituent (up to 3 kcal/mol). However, the
dissociation energies of C–N bonds are higher for all 2,3-substituted dinitronaphthalenes
compared to 1,4-substituted analogues. There is a decrease in BDE values in both cases,
but it is more significant for the 1,4-substituted dinitronaphthalenes, where the BDE
value for 1,4-difluoro-5,8-dinitronaphthalene is more than 7 kcal/mol higher compared
to the BDE for iodine analogue.
References
1. A. B. Đunović, D. Ž. Veljković, CrystEngComm. 2021, 23, 6915.
2. G. M. Khrapkovskii, A. G. Shamov, R. V. Tsyshevsky, D. V. Chachkov, D. L. Egorov,
I. V. Aristov, Comput. Theor. Chem. 2012, 985, 80.
Acknowledgments
This research was supported by the Science Fund of the Republic of
Serbia, PROMIS, #6066886, CD-HEM.
C3  - 8th Conference of Young Chemists of Serbia, Belgrade, Serbia, 29th October, 2022. In: Book of Abstracts
T1  - Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5832
ER  - 

@conference{
author = "Đunović, Aleksandra B. and Veljković, Ivana S. and Veljković, Dušan Ž.",
year = "2022",
abstract = "Sensitivity towards detonation of high energetic materials (HEMs) and the positive
potential in the central regions of their molecular surfaces are directly related. The
presence of halogen atoms in HEMs creates the possibility for halogen bonding which
can be used for modifying of electrostatic potential values [1]. Also, it has been noticed
that the substitution of hydrogen atoms by halogen atoms in molecules like nitromethane
leads to a decrease of bond dissociation energy values (BDE) for the C–N bond [2].
In this paper, the geometries and potentials in the central regions of molecular surfaces
of 1,4-dihalo-5,8-dinitronaphthalene and 2,3-dihalo-5,8-dinitronaphthalene were
analyzed. Optimal geometries and maps of electrostatic potential (MEP) were calculated
using PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain
MEP for the mentioned molecules. Bond dissociation energies for optimized geometries
were calculated using SAPT program.
Results showed that the potentials above the central regions of molecular sufaces in the
2,3-dihalo-5,8-dinitronaphthalene molecules are higher than in the case of 1,4-dihalo-
5,8-dinitronaphthalene analogues. The most significant difference was detected in the
case of molecules with chlorine as a substituent (up to 3 kcal/mol). However, the
dissociation energies of C–N bonds are higher for all 2,3-substituted dinitronaphthalenes
compared to 1,4-substituted analogues. There is a decrease in BDE values in both cases,
but it is more significant for the 1,4-substituted dinitronaphthalenes, where the BDE
value for 1,4-difluoro-5,8-dinitronaphthalene is more than 7 kcal/mol higher compared
to the BDE for iodine analogue.
References
1. A. B. Đunović, D. Ž. Veljković, CrystEngComm. 2021, 23, 6915.
2. G. M. Khrapkovskii, A. G. Shamov, R. V. Tsyshevsky, D. V. Chachkov, D. L. Egorov,
I. V. Aristov, Comput. Theor. Chem. 2012, 985, 80.
Acknowledgments
This research was supported by the Science Fund of the Republic of
Serbia, PROMIS, #6066886, CD-HEM.",
journal = "8th Conference of Young Chemists of Serbia, Belgrade, Serbia, 29th October, 2022. In: Book of Abstracts",
title = "Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5832"
}

Đunović, A. B., Veljković, I. S.,& Veljković, D. Ž.. (2022). Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules. in 8th Conference of Young Chemists of Serbia, Belgrade, Serbia, 29th October, 2022. In: Book of Abstracts.
https://hdl.handle.net/21.15107/rcub_cherry_5832

Đunović AB, Veljković IS, Veljković DŽ. Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules. in 8th Conference of Young Chemists of Serbia, Belgrade, Serbia, 29th October, 2022. In: Book of Abstracts. 2022;.
https://hdl.handle.net/21.15107/rcub_cherry_5832 .

Đunović, Aleksandra B., Veljković, Ivana S., Veljković, Dušan Ž., "Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules" in 8th Conference of Young Chemists of Serbia, Belgrade, Serbia, 29th October, 2022. In: Book of Abstracts (2022),
https://hdl.handle.net/21.15107/rcub_cherry_5832 .

TY  - CONF
AU  - Đunović, Aleksandra B.
AU  - Kretić, Danijela S.
AU  - Veljković, Ivana S.
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5376
AB  - Изразито позитивне вредности молекулског електростатичког потенцијала (MEP) у
централним регијама високоенергетских молекула (HEM) представљају један од
најважнијих фактора који утиче на осетљивост ових молекула ка детонацији [1,2]. Веома
позитивне вредности електростатичког потенцијала су индикатор високе осетљивости
енергетских молекула у односу на механички удар.
У овом раду су коришћени прорачуни засновани на теорији функционала густине (DFT) да
би се расветлио утицај нековалентних интеракција у кристалним структурама експлозива на
вредности електростатичког потенцијала одабраних нитроароматичних молекула. Да би се
проучио утицај нековалентног везивања на електростатичке потенцијале испитиваних
молекула, примери нитроароматичних једињења у којима постоји водонична и/или халогена
веза издвојени су из Кембричке базе структурних података.
Резултати прорачуна рађених на M06/cc-PVDZ нивоу показали су да постоје значајне
разлике у утицају водоничног везивања на електростатичке потенцијале енергетских
молекула у зависности од тога да ли енергетски молекули играју улогу донора или
акцептора водоника. У случају молекула 2,4,6-тринитрофенола (кристална структура KO-
DYIM) који истовремено учествује у водоничном везивању као акцептор (O–H...O–N
интеракција) и донор (O–H...O интеракција) атома водоника, израчуната вредност
електростатичког потенцијала изнад центра површине молекула је 23,44 kcal/mol. Након
уклањања молекула воде из окружења, вредност електростатичког потенцијала је порасла
на 28,13 kcal/mol. Ове разлике у вредностима електростатичког потенцијала између
водонично везаних и слободних HEM молекула пружају могућност контроле осетљивости
ка детонацији ових високоенергетских једињења.
PB  - Српско кристалографско друштво
C3  - XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021
T1  - Улога нековалентних интеракција у контроли осетљивости високоенергетских молекула ка детонацији
T1  - Role of noncovalent interactions in the control of the sensitivity of high energetic molecules towards detonation
SP  - 14
EP  - 14
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5376
ER  - 

@conference{
author = "Đunović, Aleksandra B. and Kretić, Danijela S. and Veljković, Ivana S. and Veljković, Dušan Ž.",
year = "2021",
abstract = "Изразито позитивне вредности молекулског електростатичког потенцијала (MEP) у
централним регијама високоенергетских молекула (HEM) представљају један од
најважнијих фактора који утиче на осетљивост ових молекула ка детонацији [1,2]. Веома
позитивне вредности електростатичког потенцијала су индикатор високе осетљивости
енергетских молекула у односу на механички удар.
У овом раду су коришћени прорачуни засновани на теорији функционала густине (DFT) да
би се расветлио утицај нековалентних интеракција у кристалним структурама експлозива на
вредности електростатичког потенцијала одабраних нитроароматичних молекула. Да би се
проучио утицај нековалентног везивања на електростатичке потенцијале испитиваних
молекула, примери нитроароматичних једињења у којима постоји водонична и/или халогена
веза издвојени су из Кембричке базе структурних података.
Резултати прорачуна рађених на M06/cc-PVDZ нивоу показали су да постоје значајне
разлике у утицају водоничног везивања на електростатичке потенцијале енергетских
молекула у зависности од тога да ли енергетски молекули играју улогу донора или
акцептора водоника. У случају молекула 2,4,6-тринитрофенола (кристална структура KO-
DYIM) који истовремено учествује у водоничном везивању као акцептор (O–H...O–N
интеракција) и донор (O–H...O интеракција) атома водоника, израчуната вредност
електростатичког потенцијала изнад центра површине молекула је 23,44 kcal/mol. Након
уклањања молекула воде из окружења, вредност електростатичког потенцијала је порасла
на 28,13 kcal/mol. Ове разлике у вредностима електростатичког потенцијала између
водонично везаних и слободних HEM молекула пружају могућност контроле осетљивости
ка детонацији ових високоенергетских једињења.",
publisher = "Српско кристалографско друштво",
journal = "XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021",
title = "Улога нековалентних интеракција у контроли осетљивости високоенергетских молекула ка детонацији, Role of noncovalent interactions in the control of the sensitivity of high energetic molecules towards detonation",
pages = "14-14",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5376"
}

Đunović, A. B., Kretić, D. S., Veljković, I. S.,& Veljković, D. Ž.. (2021). Улога нековалентних интеракција у контроли осетљивости високоенергетских молекула ка детонацији. in XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021
Српско кристалографско друштво., 14-14.
https://hdl.handle.net/21.15107/rcub_cherry_5376

Đunović AB, Kretić DS, Veljković IS, Veljković DŽ. Улога нековалентних интеракција у контроли осетљивости високоенергетских молекула ка детонацији. in XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021. 2021;:14-14.
https://hdl.handle.net/21.15107/rcub_cherry_5376 .

Đunović, Aleksandra B., Kretić, Danijela S., Veljković, Ivana S., Veljković, Dušan Ž., "Улога нековалентних интеракција у контроли осетљивости високоенергетских молекула ка детонацији" in XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021 (2021):14-14,
https://hdl.handle.net/21.15107/rcub_cherry_5376 .

TY  - CONF
AU  - Ninković, Dragan
AU  - Đunović, Aleksandra B.
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5377
AB  - Предвиђање особина високоенергетских једињења помоћу метода Теорије функционала
густине (DFT) је циљ великог броја теоријских студија [1]. Један од најзначајнијих алата за
предвиђање осетљивости високоенергетских молекула ка детонацији су мапе
електростатичког потенцијала (MEP). Познато је да молекули класичних C, H, N, O -
експлозива имају веома позитивне вредности електростатичког потенцијала у централним
регионима површине молекула [2]. Иако је познато да водонично везивање може да утиче
на осетљивост високоенергетских молекула [3], утицај халогеног везивања у молекулима
који садрже атоме халогена још увек није расветљен.
У оквиру овог рада претражена је Кембричка база структурних података (CSD) у потрази за
кристалним структурама експлозива који садрже халогене елементе. На основу анализе
халогеног везивања у овим структурама, направљени су модел системи за DFT прорачуне и
израчунате су мапе електростатичких потенцијала. Анализа резултата прорачуна је показала
да се халогено везивање може користити за подешавање вредности електростатичких
потенцијала изнад централних делова енергетских молекула. Резултати ове студије могу
бити од значаја за развијање нових високоенергетских материјала који садрже халогене
елементе.
PB  - Српско кристалографско друштво
C3  - XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021
T1  - Утицај халогеног везивања на осетљивост ка детонацији високоенергетских молекула
T1  - Influence of halogen bonding on the sensitivity of high-energy molecules towards detonation
SP  - 78
EP  - 78
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5377
ER  - 

@conference{
author = "Ninković, Dragan and Đunović, Aleksandra B. and Veljković, Dušan Ž.",
year = "2021",
abstract = "Предвиђање особина високоенергетских једињења помоћу метода Теорије функционала
густине (DFT) је циљ великог броја теоријских студија [1]. Један од најзначајнијих алата за
предвиђање осетљивости високоенергетских молекула ка детонацији су мапе
електростатичког потенцијала (MEP). Познато је да молекули класичних C, H, N, O -
експлозива имају веома позитивне вредности електростатичког потенцијала у централним
регионима површине молекула [2]. Иако је познато да водонично везивање може да утиче
на осетљивост високоенергетских молекула [3], утицај халогеног везивања у молекулима
који садрже атоме халогена још увек није расветљен.
У оквиру овог рада претражена је Кембричка база структурних података (CSD) у потрази за
кристалним структурама експлозива који садрже халогене елементе. На основу анализе
халогеног везивања у овим структурама, направљени су модел системи за DFT прорачуне и
израчунате су мапе електростатичких потенцијала. Анализа резултата прорачуна је показала
да се халогено везивање може користити за подешавање вредности електростатичких
потенцијала изнад централних делова енергетских молекула. Резултати ове студије могу
бити од значаја за развијање нових високоенергетских материјала који садрже халогене
елементе.",
publisher = "Српско кристалографско друштво",
journal = "XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021",
title = "Утицај халогеног везивања на осетљивост ка детонацији високоенергетских молекула, Influence of halogen bonding on the sensitivity of high-energy molecules towards detonation",
pages = "78-78",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5377"
}

Ninković, D., Đunović, A. B.,& Veljković, D. Ž.. (2021). Утицај халогеног везивања на осетљивост ка детонацији високоенергетских молекула. in XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021
Српско кристалографско друштво., 78-78.
https://hdl.handle.net/21.15107/rcub_cherry_5377

Ninković D, Đunović AB, Veljković DŽ. Утицај халогеног везивања на осетљивост ка детонацији високоенергетских молекула. in XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021. 2021;:78-78.
https://hdl.handle.net/21.15107/rcub_cherry_5377 .

Ninković, Dragan, Đunović, Aleksandra B., Veljković, Dušan Ž., "Утицај халогеног везивања на осетљивост ка детонацији високоенергетских молекула" in XXVII Конференција Српског кристалографског друштва, Крагујевац, 2021 (2021):78-78,
https://hdl.handle.net/21.15107/rcub_cherry_5377 .

TY  - JOUR
AU  - Đunović, Aleksandra B.
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4750
AB  - Positive electrostatic potential over the central area of the molecular surface is one of the main characteristics of high energetic materials (HEMs) that determines their sensitivity towards detonation. The influence of halogen bonds on the values of the electrostatic potential of selected HEM molecules was studied in crystal structures extracted from the Cambridge Structural Database and by quantum chemical calculations. Analysis of halogen bonds in crystal structures containing halogen-substituted 2,4,6-trinitrophenyl fragments showed that these groups form halogen bonds (183 contacts). Analysis of electrostatic potential maps calculated for geometries of non-halogen bonded and halogen bonded HEM molecules extracted from crystal structures showed that halogen bonding modifies electrostatic potential in the centers of these compounds. Since in selected crystal structures other types of non-covalent interactions were also present, quantum chemical calculations on model systems were used to reveal and quantitatively describe the influence of halogen bonds on the electrostatic potential of selected HEM molecules. These results could be used for the design of new classes of halogen-containing high energetic molecules with reduced sensitivities towards detonation.
PB  - Royal Society of Chemistry
T2  - CrystEngComm
T1  - Halogen bonds as a tool in the design of high energetic materials: evidence from crystal structures and quantum chemical calculations
VL  - 23
IS  - 39
SP  - 6915
EP  - 6922
DO  - 10.1039/D1CE00854D
ER  - 

@article{
author = "Đunović, Aleksandra B. and Veljković, Dušan Ž.",
year = "2021",
abstract = "Positive electrostatic potential over the central area of the molecular surface is one of the main characteristics of high energetic materials (HEMs) that determines their sensitivity towards detonation. The influence of halogen bonds on the values of the electrostatic potential of selected HEM molecules was studied in crystal structures extracted from the Cambridge Structural Database and by quantum chemical calculations. Analysis of halogen bonds in crystal structures containing halogen-substituted 2,4,6-trinitrophenyl fragments showed that these groups form halogen bonds (183 contacts). Analysis of electrostatic potential maps calculated for geometries of non-halogen bonded and halogen bonded HEM molecules extracted from crystal structures showed that halogen bonding modifies electrostatic potential in the centers of these compounds. Since in selected crystal structures other types of non-covalent interactions were also present, quantum chemical calculations on model systems were used to reveal and quantitatively describe the influence of halogen bonds on the electrostatic potential of selected HEM molecules. These results could be used for the design of new classes of halogen-containing high energetic molecules with reduced sensitivities towards detonation.",
publisher = "Royal Society of Chemistry",
journal = "CrystEngComm",
title = "Halogen bonds as a tool in the design of high energetic materials: evidence from crystal structures and quantum chemical calculations",
volume = "23",
number = "39",
pages = "6915-6922",
doi = "10.1039/D1CE00854D"
}

Đunović, A. B.,& Veljković, D. Ž.. (2021). Halogen bonds as a tool in the design of high energetic materials: evidence from crystal structures and quantum chemical calculations. in CrystEngComm
Royal Society of Chemistry., 23(39), 6915-6922.
https://doi.org/10.1039/D1CE00854D

Đunović AB, Veljković DŽ. Halogen bonds as a tool in the design of high energetic materials: evidence from crystal structures and quantum chemical calculations. in CrystEngComm. 2021;23(39):6915-6922.
doi:10.1039/D1CE00854D .

Đunović, Aleksandra B., Veljković, Dušan Ž., "Halogen bonds as a tool in the design of high energetic materials: evidence from crystal structures and quantum chemical calculations" in CrystEngComm, 23, no. 39 (2021):6915-6922,
https://doi.org/10.1039/D1CE00854D . .

TY  - DATA
AU  - Đunović, Aleksandra B.
AU  - Veljković, Dušan Ž.
PY  - 2021
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4751
PB  - Royal Society of Chemistry
T2  - CrystEngComm
T1  - Supplementary data for the article: Đunović, A. B.; Veljković, D. Ž. Halogen Bonds as a Tool in the Design of High Energetic Materials: Evidence from Crystal Structures and Quantum Chemical Calculations. CrystEngComm 2021, 23 (39), 6915–6922. https://doi.org/10.1039/D1CE00854D.
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4751
ER  - 

@misc{
author = "Đunović, Aleksandra B. and Veljković, Dušan Ž.",
year = "2021",
publisher = "Royal Society of Chemistry",
journal = "CrystEngComm",
title = "Supplementary data for the article: Đunović, A. B.; Veljković, D. Ž. Halogen Bonds as a Tool in the Design of High Energetic Materials: Evidence from Crystal Structures and Quantum Chemical Calculations. CrystEngComm 2021, 23 (39), 6915–6922. https://doi.org/10.1039/D1CE00854D.",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4751"
}

Đunović, A. B.,& Veljković, D. Ž.. (2021). Supplementary data for the article: Đunović, A. B.; Veljković, D. Ž. Halogen Bonds as a Tool in the Design of High Energetic Materials: Evidence from Crystal Structures and Quantum Chemical Calculations. CrystEngComm 2021, 23 (39), 6915–6922. https://doi.org/10.1039/D1CE00854D.. in CrystEngComm
Royal Society of Chemistry..
https://hdl.handle.net/21.15107/rcub_cherry_4751

Đunović AB, Veljković DŽ. Supplementary data for the article: Đunović, A. B.; Veljković, D. Ž. Halogen Bonds as a Tool in the Design of High Energetic Materials: Evidence from Crystal Structures and Quantum Chemical Calculations. CrystEngComm 2021, 23 (39), 6915–6922. https://doi.org/10.1039/D1CE00854D.. in CrystEngComm. 2021;.
https://hdl.handle.net/21.15107/rcub_cherry_4751 .

Đunović, Aleksandra B., Veljković, Dušan Ž., "Supplementary data for the article: Đunović, A. B.; Veljković, D. Ž. Halogen Bonds as a Tool in the Design of High Energetic Materials: Evidence from Crystal Structures and Quantum Chemical Calculations. CrystEngComm 2021, 23 (39), 6915–6922. https://doi.org/10.1039/D1CE00854D." in CrystEngComm (2021),
https://hdl.handle.net/21.15107/rcub_cherry_4751 .

TY  - CONF
AU  - Đunović, Aleksandra B.
AU  - Veljković, Dušan Ž.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4426
UR  - https://isxb42020.net/wp-content/uploads/2020/11/ISXB4-Virtual-Programme-Abstract-eBook.pdf
AB  - Predicting the properties of new energetic materials using computer simulations is the ultimate goal of many theoretical studies. [1] One of the most important tools for revealing the sensitivity of the energetic molecules is Molecular Electrostatic Potential (MEP). It is known that molecules of classical C,H,N,O-explosives have strongly positive electrostatic potential above the central areas of the molecular surfaces. [2] Values of electrostatic potentials on the surface of energetic molecules could be adjusted by introducing electron-donating groups in the molecules but also by non-covalent bonding. [2] While it is known that hydrogen bonds do affect the electrostatic potential and sensitivity of the energetic molecules, [3] influence of halogen bonds in halogen-containing energetic molecules is yet to be revealed. In this work, Cambridge Structural Database (CSD) was searched for the crystal structures of halogen-containing molecules of explosives. Halogen bonding patterns were analyzed in extracted crystal structures. Based on the analysis of crystal structures, model systems for quantum chemical calculations were made. Quantum chemical calculations were used to calculate electrostatic potential maps of selected molecules and to examine the influence of halogen bonding on the electrostatic potential in the central areas of the studied energetic molecules. Results of this study could be of great importance for the development of the new rules for the design of halogen-containing energetic materials with improved sensitivity toward detonation.
C3  - 4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa
T1  - Quantum Chemical Study of Influence of Halogen Bonds on the Sensitivity of Organic Explosives
SP  - 173
EP  - 173
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4426
ER  - 

@conference{
author = "Đunović, Aleksandra B. and Veljković, Dušan Ž.",
year = "2020",
abstract = "Predicting the properties of new energetic materials using computer simulations is the ultimate goal of many theoretical studies. [1] One of the most important tools for revealing the sensitivity of the energetic molecules is Molecular Electrostatic Potential (MEP). It is known that molecules of classical C,H,N,O-explosives have strongly positive electrostatic potential above the central areas of the molecular surfaces. [2] Values of electrostatic potentials on the surface of energetic molecules could be adjusted by introducing electron-donating groups in the molecules but also by non-covalent bonding. [2] While it is known that hydrogen bonds do affect the electrostatic potential and sensitivity of the energetic molecules, [3] influence of halogen bonds in halogen-containing energetic molecules is yet to be revealed. In this work, Cambridge Structural Database (CSD) was searched for the crystal structures of halogen-containing molecules of explosives. Halogen bonding patterns were analyzed in extracted crystal structures. Based on the analysis of crystal structures, model systems for quantum chemical calculations were made. Quantum chemical calculations were used to calculate electrostatic potential maps of selected molecules and to examine the influence of halogen bonding on the electrostatic potential in the central areas of the studied energetic molecules. Results of this study could be of great importance for the development of the new rules for the design of halogen-containing energetic materials with improved sensitivity toward detonation.",
journal = "4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa",
title = "Quantum Chemical Study of Influence of Halogen Bonds on the Sensitivity of Organic Explosives",
pages = "173-173",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4426"
}

Đunović, A. B.,& Veljković, D. Ž.. (2020). Quantum Chemical Study of Influence of Halogen Bonds on the Sensitivity of Organic Explosives. in 4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa, 173-173.
https://hdl.handle.net/21.15107/rcub_cherry_4426

Đunović AB, Veljković DŽ. Quantum Chemical Study of Influence of Halogen Bonds on the Sensitivity of Organic Explosives. in 4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa. 2020;:173-173.
https://hdl.handle.net/21.15107/rcub_cherry_4426 .

Đunović, Aleksandra B., Veljković, Dušan Ž., "Quantum Chemical Study of Influence of Halogen Bonds on the Sensitivity of Organic Explosives" in 4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa (2020):173-173,
https://hdl.handle.net/21.15107/rcub_cherry_4426 .

TY  - CONF
AU  - Veljković, Dušan Ž.
AU  - Đunović, Aleksandra B.
AU  - Zarić, Snežana D.
PY  - 2019
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5379
AB  - Early experimental and theoretical evidences of the existence of platinum-hydrogen 
interactions emerged more than four decades ago [1]. Although metal atoms are not 
usually seen as hydrogen atom acceptors, many crystallographic studies as well as our 
recent quantum chemical study, showed that they can be involved in very strong 
hydrogen bonding [2].
In this work, energies and geometries of X-H/Pt interactions involving cisplatin and 
transplatin molecules as hydrogen atom acceptors and different hydrogen atom donors 
were evaluated. Interaction energies and optimal geometries were calculated using 
MP2/aug-cc-PVDZ level of theory. Cambridge Structural Database search was 
performed and all structures containing cisplatin and transplatin molecules involved in 
X-H/Pt interactions were extracted. Geometrical parameters important for the analysis 
of X-H/Pt interactions were statistically analysed.
Results indicated that there are significant differences in metal-hydrogen bonding 
between cisplatin and transplatin molecules. The energy of the strongest X-H/Pt 
interactions involving cisplatin molecule are calculated to be EO-H/cis-Pt = –5.97 kcal/mol 
while interaction energy of the strongest X-H/Pt interactions involving transplatin 
molecule was calculated to be EO-H/trans-Pt = –4.43 kcal/mol. Electrostatic potential maps were 
calculated for both cisplatin and transplatin molecules and used to explain trends in 
interaction energies. Results of interaction energies calculations were in excellent 
agreement with the results of statistical analysis of crystallographic data.

References
1. E. R. T. Tiekink, Coord. Chem. Rev., 2017, 345, 209.
2. G. V. Janjić, M. D. Milosavljević, D. Ž. Veljković, S. D. Zarić, Phys. Chem. Chem. 
Phys. 2017, 19, 8657.
PB  - Beograd : Srpsko hemijsko društvo
C3  - Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, Belgrade, 2nd November 2019
T1  - Comparison of strength of metal-hydrogen interaction energies  between cisplatin and transplatin molecules and different  hydrogen donors
SP  - 156
EP  - 156
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5379
ER  - 

@conference{
author = "Veljković, Dušan Ž. and Đunović, Aleksandra B. and Zarić, Snežana D.",
year = "2019",
abstract = "Early experimental and theoretical evidences of the existence of platinum-hydrogen 
interactions emerged more than four decades ago [1]. Although metal atoms are not 
usually seen as hydrogen atom acceptors, many crystallographic studies as well as our 
recent quantum chemical study, showed that they can be involved in very strong 
hydrogen bonding [2].
In this work, energies and geometries of X-H/Pt interactions involving cisplatin and 
transplatin molecules as hydrogen atom acceptors and different hydrogen atom donors 
were evaluated. Interaction energies and optimal geometries were calculated using 
MP2/aug-cc-PVDZ level of theory. Cambridge Structural Database search was 
performed and all structures containing cisplatin and transplatin molecules involved in 
X-H/Pt interactions were extracted. Geometrical parameters important for the analysis 
of X-H/Pt interactions were statistically analysed.
Results indicated that there are significant differences in metal-hydrogen bonding 
between cisplatin and transplatin molecules. The energy of the strongest X-H/Pt 
interactions involving cisplatin molecule are calculated to be EO-H/cis-Pt = –5.97 kcal/mol 
while interaction energy of the strongest X-H/Pt interactions involving transplatin 
molecule was calculated to be EO-H/trans-Pt = –4.43 kcal/mol. Electrostatic potential maps were 
calculated for both cisplatin and transplatin molecules and used to explain trends in 
interaction energies. Results of interaction energies calculations were in excellent 
agreement with the results of statistical analysis of crystallographic data.

References
1. E. R. T. Tiekink, Coord. Chem. Rev., 2017, 345, 209.
2. G. V. Janjić, M. D. Milosavljević, D. Ž. Veljković, S. D. Zarić, Phys. Chem. Chem. 
Phys. 2017, 19, 8657.",
publisher = "Beograd : Srpsko hemijsko društvo",
journal = "Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, Belgrade, 2nd November 2019",
title = "Comparison of strength of metal-hydrogen interaction energies  between cisplatin and transplatin molecules and different  hydrogen donors",
pages = "156-156",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5379"
}

Veljković, D. Ž., Đunović, A. B.,& Zarić, S. D.. (2019). Comparison of strength of metal-hydrogen interaction energies  between cisplatin and transplatin molecules and different  hydrogen donors. in Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, Belgrade, 2nd November 2019
Beograd : Srpsko hemijsko društvo., 156-156.
https://hdl.handle.net/21.15107/rcub_cherry_5379

Veljković DŽ, Đunović AB, Zarić SD. Comparison of strength of metal-hydrogen interaction energies  between cisplatin and transplatin molecules and different  hydrogen donors. in Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, Belgrade, 2nd November 2019. 2019;:156-156.
https://hdl.handle.net/21.15107/rcub_cherry_5379 .

Veljković, Dušan Ž., Đunović, Aleksandra B., Zarić, Snežana D., "Comparison of strength of metal-hydrogen interaction energies  between cisplatin and transplatin molecules and different  hydrogen donors" in Seventh Conference of the Young Chemists of Serbia, Book of Abstracts, Belgrade, 2nd November 2019 (2019):156-156,
https://hdl.handle.net/21.15107/rcub_cherry_5379 .

TY  - JOUR
AU  - Veljković, Dušan Ž.
AU  - Đunović, Aleksandra B.
AU  - Zarić, Snežana D.
PY  - 2019
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3770
AB  - X−H/Pt interactions between cisplatin (cis-[Pt(NH3)2Cl2]) and transplatin (trans-[Pt(NH3)2Cl2]) molecules as hydrogen atom acceptors and CH4, NH3 and H2O molecules as hydrogen atom donors were studied by quantum chemical calculations and analysis of crystallographic data from Cambridge Structural Database (CSD). Results of interaction energies calculations showed that almost in all cases cisplatin molecule forms stronger X−H/Pt interaction compared to transplatin molecule. The strongest calculated interaction is O−H/Pt interaction between cisplatin and a water molecule with the energy ΔEMP2/aug-cc-PVDZ=-5.97 kcal/mol; calculated energy of the strongest transplatin/water interaction is ΔEMP2/aug-cc-PVDZ=-4.43 kcal/mol. Only in case of C−H/Pt interactions translplatin molecule forms slightly stronger interaction compared to cisplatin molecule; the energy of the strongest C−H/Pt interaction involving transplatin molecule is ΔEMP2/aug-cc-PVDZ=-1.20 kcal/mol while for cisplatin energy is ΔEMP2/aug-cc-PVDZ=-1.08 kcal/mol. Interaction energies for geometries with the strongest X−H/Pt interactions were re-calculated at CCSD(T)/CBS level and these results were in excellent agreement with results obtained at MP2/aug-cc-PVDZ level of theory. Electrostatic potentials were calculated and used to explain results of interaction energies calculations. Analysis of geometrical data revealed that cisplatin and transplatin molecules are involved in X−H/Pt contacts in crystal structures.
PB  - Wiley
T2  - ChemistrySelect
T1  - Significant Differences in the Energy of X-H/Pt Interactions between Cisplatin and Transplatin Molecules
VL  - 4
IS  - 44
SP  - 12909
EP  - 12914
DO  - 10.1002/slct.201903296
ER  - 

@article{
author = "Veljković, Dušan Ž. and Đunović, Aleksandra B. and Zarić, Snežana D.",
year = "2019",
abstract = "X−H/Pt interactions between cisplatin (cis-[Pt(NH3)2Cl2]) and transplatin (trans-[Pt(NH3)2Cl2]) molecules as hydrogen atom acceptors and CH4, NH3 and H2O molecules as hydrogen atom donors were studied by quantum chemical calculations and analysis of crystallographic data from Cambridge Structural Database (CSD). Results of interaction energies calculations showed that almost in all cases cisplatin molecule forms stronger X−H/Pt interaction compared to transplatin molecule. The strongest calculated interaction is O−H/Pt interaction between cisplatin and a water molecule with the energy ΔEMP2/aug-cc-PVDZ=-5.97 kcal/mol; calculated energy of the strongest transplatin/water interaction is ΔEMP2/aug-cc-PVDZ=-4.43 kcal/mol. Only in case of C−H/Pt interactions translplatin molecule forms slightly stronger interaction compared to cisplatin molecule; the energy of the strongest C−H/Pt interaction involving transplatin molecule is ΔEMP2/aug-cc-PVDZ=-1.20 kcal/mol while for cisplatin energy is ΔEMP2/aug-cc-PVDZ=-1.08 kcal/mol. Interaction energies for geometries with the strongest X−H/Pt interactions were re-calculated at CCSD(T)/CBS level and these results were in excellent agreement with results obtained at MP2/aug-cc-PVDZ level of theory. Electrostatic potentials were calculated and used to explain results of interaction energies calculations. Analysis of geometrical data revealed that cisplatin and transplatin molecules are involved in X−H/Pt contacts in crystal structures.",
publisher = "Wiley",
journal = "ChemistrySelect",
title = "Significant Differences in the Energy of X-H/Pt Interactions between Cisplatin and Transplatin Molecules",
volume = "4",
number = "44",
pages = "12909-12914",
doi = "10.1002/slct.201903296"
}

Veljković, D. Ž., Đunović, A. B.,& Zarić, S. D.. (2019). Significant Differences in the Energy of X-H/Pt Interactions between Cisplatin and Transplatin Molecules. in ChemistrySelect
Wiley., 4(44), 12909-12914.
https://doi.org/10.1002/slct.201903296

Veljković DŽ, Đunović AB, Zarić SD. Significant Differences in the Energy of X-H/Pt Interactions between Cisplatin and Transplatin Molecules. in ChemistrySelect. 2019;4(44):12909-12914.
doi:10.1002/slct.201903296 .

Veljković, Dušan Ž., Đunović, Aleksandra B., Zarić, Snežana D., "Significant Differences in the Energy of X-H/Pt Interactions between Cisplatin and Transplatin Molecules" in ChemistrySelect, 4, no. 44 (2019):12909-12914,
https://doi.org/10.1002/slct.201903296 . .