- 作者: 肖鶴鳴
- 作者服務機構: Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, P.R. China
- 中文摘要: 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.
- 英文摘要: --
- 中文關鍵字: Methyl azide dimer; Intermolecular interaction; Ab initio method; Natural bond orbital analysis; IR spectra; Thermodynamic property.
- 英文關鍵字: --