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Приказ резултата 1401-1410 од 1415
Улога нековалентних интеракција у модификовању особина високоенергетских материјала / Role of non-covalent interactions in modification of properties of high energetic materials
(Belgrade : Serbian Chemical Society, 2021)
У овом раду смо испитивали утицај нековалентних интеракција на електростатичке потенцијале и осетљивост ка детонацији одабраних високоенергетских молекула. Резултати прорачуна рађених на M06/cc-PVDZ нивоу су показали да ...
Theoretical Study of σ-hole Bonding between Selenium Atoms in Crystal Structures of Organoselenium Compounds
(Stellenbosch, South Africa : Department of Chemical and Polymer Science at Stellenbosch University, 2020)
Non-covalent interactions involving selenium atoms are of great importance in chemistry and biochemistry due to the prominent role of selenium-containing molecules (like Se-antioxidants and selenoenzymes) in different ...
Relationship between geometry and energy of interactions in S8 dimers
(Belgrade : Serbian Chemical SocietyBelgrade : Serbian Young Chemists’ Club, 2023)
Elemental sulfur exists in several allotropes, including α-S8, β-S8, and γ-S8, wherein the arrangement of cyclic S8 molecules varies according to the specific allotrope. Intermolecular interactions among S8 molecules have ...
Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules
(Belgrade : Serbian Chemical Society, 2022)
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 ...
Evaluation of performance of dispersion corrected density functionals for TTF-TTF stacking interactions
(Society of Physical Chemists of Serbia, 2021)
CCSD(T)/CBS energies for stacking interactions between two tetrathiafulvalene molecules were used as benchmark data to evaluate the performance of dispersion-corrected density functionals in calculating the interaction ...
The chelate complexes as an improved high-energy compounds
(Belgrade : Serbian Chemical Society, 2022)
We calculated the molecular electrostatic potential and bond dissociation energies for the weakest C-NO2 bonds for several nitro-tris(acetylacetonato) complexes in order to investigate their energetic properties. The results ...
Tris-(nitroacetylacetonato) complexes as new high-energy materials
(Institute of Technical Sciences of SASA, 2022)
Recent advances in high-energy materials studies have shown that coordination compounds are promising energetic compounds with satisfactory detonation properties and moderate sensitivity. Earlier experimental studies found ...
Role of halogen substituents in the design of halogen-containing high-energy materials
(Institute of Technical Sciences of SASA, 2022)
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 ...
Theoretical study of the influence of aromatic system size on the sensitivity of nitroaromatic explosives / Teorijsko proučavanje uticaja veličine aromatičnog sistema na osetljivost nitroaromatičnih eksploziva
(Belgrade : Serbian Chemical Society, 2022)
One of the key properties of explosives that makes them prone to detonation is a positive charge above the central regions of the molecular surface. Electrostatic potential maps were calculated for tetranitro-derivatives ...
Nitro-acetylacetonato complexes as a new class of highly energetic materials: synthesis, characterization and quantum chemical studies / Nitro-acetilacetonato kompleksi kao nova klasa visokoenergetskih materijala: sinteza, karakterizacija i kantnohemijska proučavanja
(Serbian Chemical Society, 2022)
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 ...