Premium
Density functional and ab initio studies of the molecular structure and vibrational spectra of novel O,O ′‐diethyl‐ N ‐(α‐aryloxyacetyl)thiophosphorylhydrazine herbicides
Author(s) -
Li Wei,
Wu Qiaofeng,
Ye Yong,
Luo Mingdao,
Shi Deqing,
Hu Jiming
Publication year - 2003
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1071
Subject(s) - chemistry , intermolecular force , ab initio , hydrogen bond , molecule , raman spectroscopy , computational chemistry , density functional theory , wavenumber , ab initio quantum chemistry methods , crystallography , organic chemistry , physics , optics
The ground‐state geometry, vibrational wavenumbers and thermodynamic parameters of O , O ′‐diethyl‐ N ‐(α‐acetonaphthalene)thiophosphorylhydrazine and O , O ′‐diethyl‐N‐(α‐2‐methylphenoxyacetyl)thiophosphorylhydrazine were studied by DFT‐B3LYP, B3PW91 and ab initio RHF methods. The optimized geometries and some thermodynamic parameters obtained by using different methods and basis sets were compared. The wavenumber of the stretching vibration of the CO group of O , O ′‐diethyl‐ N ‐(α‐acetonaphthalene)thiophosphorylhydrazine is shifted down significantly because of intra or intermolecular hydrogen bonds formed among the molecules. Copyright © 2003 John Wiley & Sons, Ltd.