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

1，4-二取代苯紫外吸收光谱中的取代基效应

作　　者：陈冠凡[1] 曹晨忠[1] 

机构地区：[1]湖南科技大学化学化工学院,理论化学与分子模拟教育部重点实验室,分子构效关系湖南省高校重点实验室,湘潭411201

出　　处：《Chinese Journal of Chemical Physics》2009年第4期366-370,447,共6页化学物理学报（英文）

基　　金：ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.20772028 and No.20472019）, the Natural Science Foundation of Hunan Province （No.06JJ2002）, and the Scientific Research Fund of Hunan Provincial Education Commission.

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.

关 键 词：Excited-state substituent constant 1 4-disubstituted benzene UV absorption wavenumber Interaction of substituent 

分 类 号：O614.121[理学—无机化学] O626.13[理学—化学]