Effect of Excited-state Substituent Constant on the UV Spectra of 1,4-disubstituted Benzenes

被引：20
|
作者：
Chen, Guan-fan [1 ]
Cao, Chen-zhong [1 ]
机构：
[1] Hunan Univ Sci & Technol, Sch Chem & Chem Engn, Key Labo Theoret Chem & Mol Simulat, Key Lab QSAR QSPR,Minist Educ,Hunan Prov Univ, Xiangtan 411201, Peoples R China
来源：
CHINESE JOURNAL OF CHEMICAL PHYSICS | 2009年 / 22卷 / 04期
基金：
中国国家自然科学基金;
关键词：
Excited-state substituent constant; 1,4-disubstituted benzene; UV absorption wavenumber; Interaction of substituent; SIGMA(CENTER-DOT); REACTIVITY; STYRENES; SCALE;
D O I：
10.1088/1674-0068/22/04/366-370
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
A correlation equation between the UV absorption wavenumbers of 1,4-disubstituted benzenes and the excited-state substituent constant was obtained. For 80 sorts of 1,4-disubstituted benzenes, the correlation coefficient was 0.9805, and the standard deviation was only 672.27 cm(-1). The results imply that the excited-state substituent constant can be used productively for research on UV energy of 1,4-disubstituted benzenes. The present method provides a new avenue to study the UV absorption spectra of aromatic systems with the excited-state substituent constant, and it is helpful to understand the effect of substituent electrostatic effects on the chemical and physical properties of conjugated compounds with multiple substituents in excited state.
引用
收藏
页码：366 / 370
页数：5
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