TY  - CONF
AU  - Veljković, Dušan Ž.
AU  - Malinić, Miroslavka
AU  - Veljković, Ivana S.
AU  - Medaković, Vesna
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6291
UR  - https://skd.org.rs/wp-content/uploads/2023/06/2023-Izvodi-radova-XXVIII-Konferencija-SKD-Cacak.pdf
AB  - Pyramidane (tetracyclo[2.1.0.01,3.02,5]pentane, C5H4) and its derivates fall into the class of high-energy molecules with nonclasicall cage geometries [1]. Althoug pyrmidane itself has not been synthetized yet, cage molecules with strained triangular rings and an apex carbon atom were synthetized and their structures were determined. This provides an opportunity for the assessment of noncovalent bonding of the apex carbon atom in highly strained systems. Here, we analysed crystal stractures and performed interaction energies calculations to evaluate possibility of the apex carbon atom from pyramidane and pyramidane-like molecules to act as hydrogen atom acceptors in hydrogen bonds. 
Analysis of crystal structures from Cambridge Structural Database (CSD) showed that there are short hydrogen-carbon contacts between apex carbon atom from pyramidane-like structures and hydrogen atoms from X-H fragments. Results of quantum chemical calculations performed on MP2/DEF2-TZVP level showed that pyramidane molecules and its derivatives can form strong hydrogen bonds involving apex carbon atom as hydrogen atom acceptor. Calculated energy of O-H•••C hydrogen bond between  apex carbon atom of tetramethyl derivate of pyramidine and water was ΔE = -6.86 kcal/mol. This is significantly stronger than hydrogen bond between two water molecules (ΔE = 5.02 kcal/mol). Results of this study can by of greate importance for the recognition of nonclasical hydrogen bonds involving highly strained molecules. In addition, results presented here may help in the assessment of high-energy properties of strained cage molecules.
PB  - Belgrade : Serbian Crystallographic Society
C3  - 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023
T1  - Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6291
ER  - 

@conference{
author = "Veljković, Dušan Ž. and Malinić, Miroslavka and Veljković, Ivana S. and Medaković, Vesna",
year = "2023",
abstract = "Pyramidane (tetracyclo[2.1.0.01,3.02,5]pentane, C5H4) and its derivates fall into the class of high-energy molecules with nonclasicall cage geometries [1]. Althoug pyrmidane itself has not been synthetized yet, cage molecules with strained triangular rings and an apex carbon atom were synthetized and their structures were determined. This provides an opportunity for the assessment of noncovalent bonding of the apex carbon atom in highly strained systems. Here, we analysed crystal stractures and performed interaction energies calculations to evaluate possibility of the apex carbon atom from pyramidane and pyramidane-like molecules to act as hydrogen atom acceptors in hydrogen bonds. 
Analysis of crystal structures from Cambridge Structural Database (CSD) showed that there are short hydrogen-carbon contacts between apex carbon atom from pyramidane-like structures and hydrogen atoms from X-H fragments. Results of quantum chemical calculations performed on MP2/DEF2-TZVP level showed that pyramidane molecules and its derivatives can form strong hydrogen bonds involving apex carbon atom as hydrogen atom acceptor. Calculated energy of O-H•••C hydrogen bond between  apex carbon atom of tetramethyl derivate of pyramidine and water was ΔE = -6.86 kcal/mol. This is significantly stronger than hydrogen bond between two water molecules (ΔE = 5.02 kcal/mol). Results of this study can by of greate importance for the recognition of nonclasical hydrogen bonds involving highly strained molecules. In addition, results presented here may help in the assessment of high-energy properties of strained cage molecules.",
publisher = "Belgrade : Serbian Crystallographic Society",
journal = "28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023",
title = "Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6291"
}

Veljković, D. Ž., Malinić, M., Veljković, I. S.,& Medaković, V.. (2023). Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor. in 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023
Belgrade : Serbian Crystallographic Society..
https://hdl.handle.net/21.15107/rcub_cherry_6291

Veljković DŽ, Malinić M, Veljković IS, Medaković V. Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor. in 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023. 2023;.
https://hdl.handle.net/21.15107/rcub_cherry_6291 .

Veljković, Dušan Ž., Malinić, Miroslavka, Veljković, Ivana S., Medaković, Vesna, "Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor" in 28th Conference of the Serbian Crystallographic Society, Čačak, Serbia, June 14–15, 2023 (2023),
https://hdl.handle.net/21.15107/rcub_cherry_6291 .

TY  - THES
AU  - Malinić, Miroslavka
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6096
AB  - Osobine molekula visokoenergetskih materijala često se predviđaju korišćenjem kvantnohemijskih proračuna imajući u vidu njihovu visoku reaktivnost i podložnost detonaciji. Ovo se posebno odnosi na molekule sa značajnim odstupanjima od uobičajenih geometrija jer napregnutost sistema dodatno utiče na količinu energije koja se oslobađa prilikom detonacije. Mnogi ovakvi molekuli još uvek nisu sintetisani u laboratorijama što dodatno opravdava upotrebu teorijskih metoda prilikom opisivanja njihovih osobina.
U ovom radu su proučavane detonacione karakteristike molekula kubana, piramidana i tetraedrana kao i njihovih nitro, amino- i metil-derivata. Detonacione karakteristike ovih molekula su proučavane putem analize izračunatih mapa elektrostatičkog potencijala i toplota formiranja ovih molekula. Za potrebe ovih proračuna korišćene su semi-empirijske AM1 i RM3 metoda. Na osnovu analize navedenih parametara procenjen je uticaj broja i vrste supstituenata na detonacione karakteristike proučavanih molekula.
T1  - Teorijsko proučavanje detonacionih karakteristika derivata kubana, piramidana i tetraedrana
SP  - 2
EP  - 37
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6096
ER  - 

@misc{
author = "Malinić, Miroslavka",
year = "2023",
abstract = "Osobine molekula visokoenergetskih materijala često se predviđaju korišćenjem kvantnohemijskih proračuna imajući u vidu njihovu visoku reaktivnost i podložnost detonaciji. Ovo se posebno odnosi na molekule sa značajnim odstupanjima od uobičajenih geometrija jer napregnutost sistema dodatno utiče na količinu energije koja se oslobađa prilikom detonacije. Mnogi ovakvi molekuli još uvek nisu sintetisani u laboratorijama što dodatno opravdava upotrebu teorijskih metoda prilikom opisivanja njihovih osobina.
U ovom radu su proučavane detonacione karakteristike molekula kubana, piramidana i tetraedrana kao i njihovih nitro, amino- i metil-derivata. Detonacione karakteristike ovih molekula su proučavane putem analize izračunatih mapa elektrostatičkog potencijala i toplota formiranja ovih molekula. Za potrebe ovih proračuna korišćene su semi-empirijske AM1 i RM3 metoda. Na osnovu analize navedenih parametara procenjen je uticaj broja i vrste supstituenata na detonacione karakteristike proučavanih molekula.",
title = "Teorijsko proučavanje detonacionih karakteristika derivata kubana, piramidana i tetraedrana",
pages = "2-37",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6096"
}

Malinić, M.. (2023). Teorijsko proučavanje detonacionih karakteristika derivata kubana, piramidana i tetraedrana. , 2-37.
https://hdl.handle.net/21.15107/rcub_cherry_6096

Malinić M. Teorijsko proučavanje detonacionih karakteristika derivata kubana, piramidana i tetraedrana. 2023;:2-37.
https://hdl.handle.net/21.15107/rcub_cherry_6096 .

Malinić, Miroslavka, "Teorijsko proučavanje detonacionih karakteristika derivata kubana, piramidana i tetraedrana" (2023):2-37,
https://hdl.handle.net/21.15107/rcub_cherry_6096 .