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Theoretical Study on Intermolecular Interactions of Methyl Azide Dimers
Author(s) -
Xia QiYing,
Xiao HeMing,
Ju XueHai,
Tan JinZhi,
Gong XueDong,
Ji GuangFu
Publication year - 2003
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200300107
Subject(s) - chemistry , natural bond orbital , dimer , intermolecular force , ab initio , hydrogen bond , computational chemistry , monomer , basis set , interaction energy , crystallography , molecule , density functional theory , polymer , organic chemistry
The geometries and electronic structures of methyl azide and its dimers have been calculated by using ab initio method at the HF/6‐311++G** level. The intermolecular interaction energy is calculated with MP2 electron correlation correction, basis set superposition error (BSSE) correction and zero point energy (ZPE) correction. The most stable dimer with binding energy of −10.78 kJ·mol −1 possesses a six‐membered ring with two C‐H···N hydrogen bonds. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Frequency calculations are carried out on each optimized structure, and IR spectra shifts from the monomer to the dimer are discussed. Based on the vibrational analysis, the changes of thermodynamic properties from the monomer to the dimer with the temperature ranging from 200.00 K to 700.00 K have been obtained using the statistical thermodynamic method.