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Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for Nitro Derivatives of Benzene and Anilines
Author(s) -
WANG GuiXiang,
GONG XueDong,
XIAO HeMing
Publication year - 2008
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.200890247
Subject(s) - chemistry , nitro , benzene , additive function , computational chemistry , spectral line , benzene derivatives , infrared spectroscopy , thermodynamics , organic chemistry , quantum mechanics , mathematical analysis , biochemistry , alkyl , physics , mathematics , chemical synthesis , in vitro
Nitro derivatives of benzene and anilines were optimized to obtain their molecular geometries and electronic structures at a DFT‐B3LYP/6‐31G∗ level. Their IR spectra were obtained and assigned by vibrational analysis. Comparing the calculated IR spectra with these of experiments known, all the IR data obtained in this paper were considered to be reliable. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties were evaluated, which were linearly related with the number of nitro and amino groups as well as the temperature, obviously showing good group additivity.