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Density functional theory study of the interaction between 3‐nitro‐1,2,4‐triazole‐5‐one and ammonia
Author(s) -
Fang GuoYong,
Xu LiNa,
Hu XinGen,
Li XinHua
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20692
Subject(s) - natural bond orbital , chemistry , intermolecular force , hydrogen bond , density functional theory , interaction energy , computational chemistry , basis set , nitro , thermodynamics , molecule , organic chemistry , physics , alkyl
Two fully optimized geometries of 3‐nitro‐1,2,4‐triazol‐5‐one (NTO)–NH 3 complexes have been obtained with the density function theory (DFT) method at the B3LYP/6‐311++G** level. The intermolecular interaction energy is calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction of the NTO–NH 3 complexes is −37.58 kJ/mol. Electrons in complex systems transfer from NH 3 to NTO. The strong hydrogen bonds contribute to the interaction energies dominantly. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on vibrational analysis, the changes of thermodynamic properties from the monomer to complexes with the temperature ranging from 200 K to 800 K have been obtained using the statistical thermodynamic method. It is found that two NTO–NH 3 complexes can be produced spontaneously from NTO and NH 3 at normal temperature. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005