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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 ...
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 ...
Theoretical studies of Se...Se interaction in crystal structures
(Belgrade : Serbian Crystallographic Society, 2023)
Tris(3-nitropentane-2,4-dionato-κ2 O,O′) Complexes as a New Type of Highly Energetic Materials: Theoretical and Experimental Considerations
(MDPI, 2023)
Decreasing the sensitivity towards detonation of high-energy materials (HEMs) is the
ultimate goal of numerous theoretical and experimental studies. It is known that positive electrostatic
potential above the central ...
Theoretical study of the influence of halogen substituents on sensitivity of polycyclic nitroaromatic explosives
(Belgrade : Serbian Chemical Society, 2023)
Positive values of electrostatic potential on the surface of high-energy molecules are a
good indicator of the high sensitivity towards detonation. Here we used Bond Dissociation
Energy and Molecular Electrostatic Potential ...