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A Study on the Intermolecular Interaction of Energetic System—Mixtures Containing –CNO 2 and –NH 2 Groups
Author(s) -
Jinshan Li,
Heming Xiao,
Haishan Dong
Publication year - 2000
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/(sici)1521-4087(200001)25:1<26::aid-prep26>3.0.co;2-7
Subject(s) - counterpoise , chemistry , intermolecular force , intermolecular interaction , ab initio , interaction energy , tatb , ab initio quantum chemistry methods , computational chemistry , non covalent interactions , electronic correlation , basis set , molecule , hydrogen bond , organic chemistry , density functional theory , detonation , explosive material
The fully optimized geometries of model systems of CH 3 NO 2 +NH 3 with ab initio method at the HF/6‐31G* level were obtained, and the intermolecular interaction energy was calculated with MP4 electron correlation correction and with the basis set superposition error correction by Boys–Bernardi “counterpoise” method. Additionally, PM3 MO method was employed to study the intermolecular interaction of TNB (1,3,5‐trinitrobenzene) with TATB (1,3,5‐triamino‐2,4,6‐trinitrobenzene), and the intermolecular interaction energy was given with approximation of correlation interaction energy by dispersion energy. The computed results show that the intermolecular interactions affect slightly the strength of C‐NO 2 bonds of CH 3 NO 2 and TNB. The greatest intermolecular interaction energies of CH 3 NO 2 with NH 3 and of TNB with TATB are −18.64 and −31.85 kJ/mol, respectively.