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Effect of Excited-state Substituent Constant on the UV Spectra of 1,4-disubstituted Benzenes
Guan-fan Chen,Chen-zhong Cao*
Author NameAffiliationE-mail
Guan-fan Chen School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Key Labo- ratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, Hunan Provincial Univeristy  
Chen-zhong Cao* School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Key Labo- ratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, Hunan Provincial Univeristy czcao@hnust.cn 
Abstract:
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.
Key words:  Excited-state substituent constant, 1,4-disubstituted benzene, UV absorption wavenumber, Interaction of substituent
FundProject:
Effect of Excited-state Substituent Constant on the UV Spectra of 1,4-disubstituted Benzenes
陈冠凡,曹晨忠*
摘要:
构建激发态取代基参数与1,4-二取代苯的紫外吸收波数之间的模型,成功地关联80个1,4-二取代苯的紫外吸收波数,其方程的相关系数为0.9805,标准偏差仅为672.27 cm-1.结果表明激发态取代基参数适用于1,4-二取代苯紫外吸收能量的研究.同时提供了研究芳香化合物的紫外吸收光谱的新方法,并有利于深入理解多取代共轭化合物的激发态物理化学性质中的取代基效应
关键词:  激发态取代基参数,1,4-二取代苯,紫外吸收波数,取代基的相互作用
DOI:10.1088/1674-0068/22/04/366-370
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