Open AccessTheoretical study on the structure，spectra and thermodynamic property of 2-（toluene-4-sulfonylamino）-benzoic
Author(s) -
徐布一,
陈俊蓉,
Jing Cai,
李权,
赵可清
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.1531
Subject(s) - dihedral angle , materials science , density functional theory , raman spectroscopy , toluene , dichloromethane , benzene , excited state , time dependent density functional theory , chemistry , absorption spectroscopy , solvent , computational chemistry , molecule , organic chemistry , hydrogen bond , atomic physics , optics , physics
The structure optimization and frequency calculation have been carried out at B3LYP/6-31++G** theoretical leveland IR spectrumRaman spectrum and thermodynamic property at different temperatures have been obtained. The results indicate that the carbon and the oxygen in the —COOH groupand the nitron in —OS2—NH group come into formation of different large π bonds with the benzene ringsand there is a dihedral angle of 63.2° because of place blocking and conjugate effect. The first vertical excited state electronic transition energy was calculated by time-dependent density functional theoryand the maximal absorption wavelength was obtained at 312.7?nmbelonging to near UVwhich is in good agreement with experimental value of 307?nm in dichloromethane solvent.