A theoretical study on the vibrational spectra and thermodynamic properties for the nitro derivatives of phenols.
The nitro derivatives of phenols are optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/6-31 G* level. Their IR spectra are obtained and assigned by vibrational analysis and are reliable compared with the experimental results. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties are evaluated, which are linearly related with the number of nitro and hydroxy groups as well as the temperature, obviously showing good group additivity.
Wang
Gui-xiang
GX
Computation Institute for Molecules and Materials, Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China. wanggx1028@163.com
Gong
Xue-dong
XD
Liu
Yan
Y
Xiao
He-ming
HM
D010636:Phenols / Q000032:analysis*; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics
D010636:Phenols