Premium
Substituent effect on the UV spectra of p‐disubstituted compounds XPh(CHCHPh) n Y ( n = 0, 1, 2)
Author(s) -
Chen Guanfan,
Cao Chenzhong
Publication year - 2010
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.1660
Subject(s) - substituent , chemistry , absorption (acoustics) , sigma , absorption spectroscopy , spectral line , stereochemistry , computational chemistry , physics , quantum mechanics , acoustics
Three parameters, ${\rm \sigma }_{\rm CC}^{\rm ex} $ , ${\rm \sigma }_{\rm CC}^{\rm ex} ({\rm XY)}$ and $\upsilon_{{\rm max,}\,{\rm parent}} $ , are developed to express the substituent effect and the effect of the parent molecular structure of p‐disubstituted compounds XPh(CHCHPh) n Y ( n = 0, 1, 2). The investigated result shows a good correlation between the UV absorption wavenumbers ( υ max ) and the three parameters for a diverse set of title compounds, and the correlation equation can be used to predict the UV absorption energy of compounds with the mentioned structure. This approach provides a new insight for the quantitative structure‐property relationship (QSPR) correlation of the UV absorption energy of p‐disubstituted homologues. Copyright © 2010 John Wiley & Sons, Ltd.