A Theoretical Study on the Inter-molecular Hydrogen Bond Between Nitromethanes and the Stabilization of Nitromethane Dimer

Journal of the Korean Chemical Society

Min Joo Lee¹  Ji Young Kim¹ 

关键词: Áøµ¿ frequency;    Nitromethane;    Hydrogen Bond;    Dimerization;    Stabilization Energy;    IR Intensity;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

For the study of hydrogen bonding phenomenon of high energetic compounds, we have been carried out a theoretical calculations for the nitromethane with the program Gaussian-98. The calculations at levels of restricted BLYP/6-311++G(d,p), B3LYP/6-311++G(d,p) and MP2/6-311++G have been performed to obtain molecular structures, hydrogen bonding effects and vibrational spectra of nitromethane monomer and dimer. The results show nitromethane is favored to make two hydrogen bonds between molecules and the nitromethane dimer is more stable than the monomer about 15.2, 19.4 and 32.6 kJ/mol for the BLYP, B3LYP, and MP2 level calculations, respectively.

【 授权许可】

Unknown