TY  - CONF
AU  - Kretić, Danijela S.
AU  - Maslarević, Marija
AU  - Veljković, Dušan Ž.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6294
AB  - Acetylsalicylic acid is a pharmaceutical drug well-known for its anti-inflammatory and
antipyretic effects, and it is commonly used for the treatment of pain and fever caused
by different diseases.[1] However, it is well known that pharmaceutical properties highly
depend on the geometry of chemical compounds. [2] Herein, we present a theoretical
study of the relationship between molecular geometry and chemical properties for
various acetylsalicylic acid structures obtained from the Cambridge Structural Database
(CSD). It is significant to emphasize that studied structures were synthesized and studied
under different experimental conditions, and some of them were classified as different
polymorphic structures.
In this work, we used quantum chemical calculations to study the influence of
differences in geometries on values of calculated electrostatic potentials in critical points
of selected acetylsalicylic acid molecules. The results showed that different crystal
structures have significant deviations in electrostatic potential values in critical points
above the ortho-Ar hydrogen atom. In addition, we studied the influence of geometry
differences on the strength of C-H/O interaction between acetylsalicylic acid and water
molecules. The results suggest that minor differences in the molecular geometry of
acetylsalicylic acid could significantly influence the strength of C-H/O interaction. In
conclusion, the geometry differences could have a crucial effect on the strength of non-
covalent interactions and pharmaceutical properties of acetylsalicylic acid.
PB  - Belgrade : Serbian Chemical Society
C3  - 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
T1  - Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid
SP  - 110
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6294
ER  - 

@conference{
author = "Kretić, Danijela S. and Maslarević, Marija and Veljković, Dušan Ž.",
year = "2023",
abstract = "Acetylsalicylic acid is a pharmaceutical drug well-known for its anti-inflammatory and
antipyretic effects, and it is commonly used for the treatment of pain and fever caused
by different diseases.[1] However, it is well known that pharmaceutical properties highly
depend on the geometry of chemical compounds. [2] Herein, we present a theoretical
study of the relationship between molecular geometry and chemical properties for
various acetylsalicylic acid structures obtained from the Cambridge Structural Database
(CSD). It is significant to emphasize that studied structures were synthesized and studied
under different experimental conditions, and some of them were classified as different
polymorphic structures.
In this work, we used quantum chemical calculations to study the influence of
differences in geometries on values of calculated electrostatic potentials in critical points
of selected acetylsalicylic acid molecules. The results showed that different crystal
structures have significant deviations in electrostatic potential values in critical points
above the ortho-Ar hydrogen atom. In addition, we studied the influence of geometry
differences on the strength of C-H/O interaction between acetylsalicylic acid and water
molecules. The results suggest that minor differences in the molecular geometry of
acetylsalicylic acid could significantly influence the strength of C-H/O interaction. In
conclusion, the geometry differences could have a crucial effect on the strength of non-
covalent interactions and pharmaceutical properties of acetylsalicylic acid.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science",
title = "Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid",
pages = "110",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6294"
}

Kretić, D. S., Maslarević, M.,& Veljković, D. Ž.. (2023). Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
Belgrade : Serbian Chemical Society., 110.
https://hdl.handle.net/21.15107/rcub_cherry_6294

Kretić DS, Maslarević M, Veljković DŽ. Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science. 2023;:110.
https://hdl.handle.net/21.15107/rcub_cherry_6294 .

Kretić, Danijela S., Maslarević, Marija, Veljković, Dušan Ž., "Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid" in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science (2023):110,
https://hdl.handle.net/21.15107/rcub_cherry_6294 .

TY  - THES
AU  - Maslarević, Marija
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5835
AB  - Analiza kristalnih struktura visokoenergetskih molekula je veoma značajan metod u proceni detonacionih performansi eksploziva. Kristalne osobine koje imaju najveći uticaj na definisanje detonacionih karakteristika su gustina kristala i slobodan prostor po molekulu u kristalnim rešetkama. Dokazano je da velika gustina kristala utiče na bolje detonacione performanse, a da mala količina slobodnog prostora po molekulu u kristalu smanjuje nivo osetljivosti visoko-energetskih molekula. Vrednosti brzine i pritiska detonacije su izračunate za sve kristalne strukture koje su preuzete iz Kembričke baze podataka i koje u sebi sadrže molekule 1,3,5-Trinitrobenzena (TNB), 2,4,6-trinitrofenola (TNP), 2,4,6-trinitrotoluena (TNT), 2,4,6-triamino-1,3,5-trinitrobenzena (TATB) i 2,4,6-trinitrofenilmetilnitramina (TETRYL) primenom online platforme Atomistica.online. Ovim pristupom su otkrivene značajne razlike u vrednostima brzine detonacije i detonacionog pritiska. Analizom geometrijskih parametara kristalnih struktura molekula je pokazano da su razlike u vrednostima detonacionih performansi posledica malih razlika u geometriji ovih molekula.
T1  - Uticaj razlika u geometrijskim parametrima u kristalnim strukturama na detonacione performanse nitroaromatičnih eksploziva
SP  - 1
EP  - 37
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5835
ER  - 

@mastersthesis{
author = "Maslarević, Marija",
year = "2023",
abstract = "Analiza kristalnih struktura visokoenergetskih molekula je veoma značajan metod u proceni detonacionih performansi eksploziva. Kristalne osobine koje imaju najveći uticaj na definisanje detonacionih karakteristika su gustina kristala i slobodan prostor po molekulu u kristalnim rešetkama. Dokazano je da velika gustina kristala utiče na bolje detonacione performanse, a da mala količina slobodnog prostora po molekulu u kristalu smanjuje nivo osetljivosti visoko-energetskih molekula. Vrednosti brzine i pritiska detonacije su izračunate za sve kristalne strukture koje su preuzete iz Kembričke baze podataka i koje u sebi sadrže molekule 1,3,5-Trinitrobenzena (TNB), 2,4,6-trinitrofenola (TNP), 2,4,6-trinitrotoluena (TNT), 2,4,6-triamino-1,3,5-trinitrobenzena (TATB) i 2,4,6-trinitrofenilmetilnitramina (TETRYL) primenom online platforme Atomistica.online. Ovim pristupom su otkrivene značajne razlike u vrednostima brzine detonacije i detonacionog pritiska. Analizom geometrijskih parametara kristalnih struktura molekula je pokazano da su razlike u vrednostima detonacionih performansi posledica malih razlika u geometriji ovih molekula.",
title = "Uticaj razlika u geometrijskim parametrima u kristalnim strukturama na detonacione performanse nitroaromatičnih eksploziva",
pages = "1-37",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5835"
}

Maslarević, M.. (2023). Uticaj razlika u geometrijskim parametrima u kristalnim strukturama na detonacione performanse nitroaromatičnih eksploziva. , 1-37.
https://hdl.handle.net/21.15107/rcub_cherry_5835

Maslarević M. Uticaj razlika u geometrijskim parametrima u kristalnim strukturama na detonacione performanse nitroaromatičnih eksploziva. 2023;:1-37.
https://hdl.handle.net/21.15107/rcub_cherry_5835 .

Maslarević, Marija, "Uticaj razlika u geometrijskim parametrima u kristalnim strukturama na detonacione performanse nitroaromatičnih eksploziva" (2023):1-37,
https://hdl.handle.net/21.15107/rcub_cherry_5835 .

TY  - THES
AU  - Maslarević, Marija I.
PY  - 2020
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/4155
AB  - Acetilsalicilna kiselina je jedan od najkorišćenijih lekova u medicini i poznato je da ova supstanca kristališe u više različitih kristalnih struktura u kojima zauzima različite konformacije. Proučavanje uticaja geometrije acetilsalicilne kiseline na vrednosti energija u kritičnim tačkama elektrostatičkog potencijala je izvršeno primenom različitih kvantnohemijskih metoda kao što je post-Hartri-Fok metoda Moler-Pleset (MP2) i teorija funkcionala gustine (DFT - B3LYP). Ovim pristupom je otkrivena razlika u vrednostima energija ispitivanih struktura, kao i razlika u energijama u kritičnim tačkama elektrostatičkog potencijala. Primenom mapa elektrostatičkih potencijala utvrđene su energije u kritičnim tačkama elektrostatičkog potencijala koje se znatno razlikuju između ispitivanih struktura. Analizom geometrijskih parametara iz kristalnih struktura pokazano je da su razlike u energijama posledica malih razlika u geometriji ovih molekula.
T1  - Teorijsko proučavanje uticaja geometrije na vrednosti energija u kritičnim tačkama elektrostatičog potencijala molekula acetilsalicilne kiseline
SP  - 2
EP  - 45
UR  - https://hdl.handle.net/21.15107/rcub_cherry_4155
ER  - 

@misc{
author = "Maslarević, Marija I.",
year = "2020",
abstract = "Acetilsalicilna kiselina je jedan od najkorišćenijih lekova u medicini i poznato je da ova supstanca kristališe u više različitih kristalnih struktura u kojima zauzima različite konformacije. Proučavanje uticaja geometrije acetilsalicilne kiseline na vrednosti energija u kritičnim tačkama elektrostatičkog potencijala je izvršeno primenom različitih kvantnohemijskih metoda kao što je post-Hartri-Fok metoda Moler-Pleset (MP2) i teorija funkcionala gustine (DFT - B3LYP). Ovim pristupom je otkrivena razlika u vrednostima energija ispitivanih struktura, kao i razlika u energijama u kritičnim tačkama elektrostatičkog potencijala. Primenom mapa elektrostatičkih potencijala utvrđene su energije u kritičnim tačkama elektrostatičkog potencijala koje se znatno razlikuju između ispitivanih struktura. Analizom geometrijskih parametara iz kristalnih struktura pokazano je da su razlike u energijama posledica malih razlika u geometriji ovih molekula.",
title = "Teorijsko proučavanje uticaja geometrije na vrednosti energija u kritičnim tačkama elektrostatičog potencijala molekula acetilsalicilne kiseline",
pages = "2-45",
url = "https://hdl.handle.net/21.15107/rcub_cherry_4155"
}

Maslarević, M. I.. (2020). Teorijsko proučavanje uticaja geometrije na vrednosti energija u kritičnim tačkama elektrostatičog potencijala molekula acetilsalicilne kiseline. , 2-45.
https://hdl.handle.net/21.15107/rcub_cherry_4155

Maslarević MI. Teorijsko proučavanje uticaja geometrije na vrednosti energija u kritičnim tačkama elektrostatičog potencijala molekula acetilsalicilne kiseline. 2020;:2-45.
https://hdl.handle.net/21.15107/rcub_cherry_4155 .

Maslarević, Marija I., "Teorijsko proučavanje uticaja geometrije na vrednosti energija u kritičnim tačkama elektrostatičog potencijala molekula acetilsalicilne kiseline" (2020):2-45,
https://hdl.handle.net/21.15107/rcub_cherry_4155 .