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Excited‐state substituent constants σ CC ex from substituted benzenes
Author(s) -
Cao Chenzhong,
Chen Guanfan,
Yin Zhiqing
Publication year - 2008
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.1387
Subject(s) - substituent , chemistry , excited state , reaction rate constant , photochemistry , computational chemistry , stereochemistry , kinetics , atomic physics , physics , quantum mechanics
In this work, 13 compounds of 4,4′‐disubstituted stilbenes and 5 compounds of 3‐methyl‐4′‐substituted stilbenes were prepared and their UV spectra were measured. A new substituent effect constant, namely excited‐state substituent constant, was proposed, which was calculated directly from the UV absorption energy data of substituted benzenes. The investigation result shows that the proposed constant is different from the existing polar substituent constants and radical substituent constants in nature. The availability of the new constant was confirmed by the good correlations with the UV absorption energy of four kinds of compounds, 1,4‐disubstituted benzenes, 4,4′‐disubstituted stilbenes, substituted ethenes, and m ‐Y‐substituted aromatic compounds. It is expected that the excited‐state substituent constant can be applied in QSPR study on organic compounds at the excited state. Copyright © 2008 John Wiley & Sons, Ltd.