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Time‐resolved resonance Raman and density functional theory investigation of the 4‐biphenylnitrene dimerization reaction
Author(s) -
Chan Pik Ying,
Ong Shing Yau,
But Tracy Yuen Sze,
Phillips David Lee
Publication year - 2004
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.1230
Subject(s) - dimer , raman spectroscopy , chemistry , resonance (particle physics) , biphenyl , acetonitrile , photochemistry , density functional theory , resonance raman spectroscopy , computational chemistry , organic chemistry , physics , optics , particle physics
This paper reports time‐resolved resonance Raman spectra for the triplet 4‐biphenylnitrene and its reaction to form an azo dimer product (bis‐biphenyl‐4‐yldiazene) in acetonitrile solution. The properties of the triplet 4‐biphenylnitrenes were examined based on the results of UBPW91/cc‐PVDZ computations. 4‐Biphenylnitrene and its azo dimer product were also compared with results previously reported for the 4‐methoxyphenylnitrene and its azo dimer product, respectively. The substitution effect of p ‐phenyl and p ‐methoxy moieties on the structure and properties of arylnitrenes and azobenzenes are briefly discussed. Copyright © 2004 John Wiley & Sons, Ltd.