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A Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for the Derivatives of HNS
Author(s) -
WANG Guixiang,
SHI Chunhong,
GONG Xuedong,
XIAO Heming
Publication year - 2009
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200990113
Subject(s) - chemistry , additive function , nitro , thermodynamics , computational chemistry , spectral line , infrared spectroscopy , organic chemistry , quantum mechanics , mathematical analysis , alkyl , physics , mathematics
The derivatives of HNS were optimized to obtain their molecular geometries and electronic structures at the DFT‐B3LYP/6‐31G∗ level. Their IR spectra were obtained and assigned by vibrational analysis. Compared with the experimental results, all the calculated IR data were found to be reliable. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties were evaluated, which are respectively linearly related with the number of nitro, amino, and hydroxy groups as well as the temperature, obviously showing good group additivity.