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Quantum Chemical Study of Influence of Halogen Bonds on the Sensitivity of Organic Explosives
(4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa, 2020)
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 ...
Uticaj veličine aromatičnog sistema na karakteristike nitroaromatičnih energetskih molekula
(2021)
Poznato je da je elektrostatički potencijal na površini molekula jedan od ključnih faktora za predviđanje osetljivosti eksploziva i da veća pozitivnost potencijala rezultuje osetljivijim eksplozivom. U ovoj studiji su ...
Uticaj supstitucije metil grupa nitro grupama u helatnim kompleksima kobalta, nikla i bakra na vrednosti elektrostatičkog potencijala
(2021)
U ovom radu je proučavan uticaj supstitucije metil grupa, kao i atoma vodonika iz acetilacetonatnog liganda elektronodvlačećim nitro grupama na raspodelu elektrostatičkog potencijala (ESP) u helatnim kompleksima nikla, ...
Kvantnohemijsko proučavanje prirode O-N···M interakcija između molekula vode i kvadratno-planarnih helatnih kompleksa Pt(II), Ir(I), Pd(II) i Rh(I)
(2021)
U okviru ovog rada, ispitivana je priroda O-N···M interakcija između O-N fragmenta molekula vode i kvadratno-planarnog acetilacetonato kompleksa [M(acac)L2], gde su kao metali korišćeni Pt(II), Ir(I), Pd(II) i Rh(I), a kao ...
Influence of the number of halogen substituents and their type on the electrostatic potential of TNB molecules
(Belgrade : Serbian Chemical Society, 2023)
It is known that positive potentials above the central regions of molecular surfaces are
indicators of the sensitivity towards detonation of molecules.[1] The higher the value is,
the more sensitive the molecule is ...
Утицај халогеног везивања на осетљивост ка детонацији високоенергетских молекула / Influence of halogen bonding on the sensitivity of high-energy molecules towards detonation
(Српско кристалографско друштво, 2021)
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 ...
Can the sensitivity of energetic materials be tuned by using hydrogen bonds? Another look at the role of hydrogen bonding in the design of high energetic compounds
(Physical Chemistry Chemical PhysicsPhysical Chemistry Chemical PhysicsPhys. Chem. Chem. Phys., 2021)
Strongly positive electrostatic potential in the central areas of molecules of energetic materials is one of the most important factors that determines the sensitivity of these molecules towards detonation. Quantum chemical ...
Supplementary data for the article: Kretić, D. S.; Radovanović, J. I.; Veljković, D. Ž. Can the Sensitivity of Energetic Materials Be Tuned by Using Hydrogen Bonds? Another Look at the Role of Hydrogen Bonding in the Design of High Energetic Compounds. Phys. Chem. Chem. Phys. 2021, 23 (12), 7472–7479. https://doi.org/10.1039/D1CP00189B.
(Physical Chemistry Chemical Physics, 2021)
Theoretical study of the relationship between molecular geometry and strength of hydrogen bonds in acetylsalicylic acid
(Belgrade : Serbian Chemical Society, 2023)
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 ...
Strong hydrogen bonds involving carbon atom as hydrogen atom acceptor
(Belgrade : Serbian Crystallographic Society, 2023)
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 ...