引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 1506次   下载 1373 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Theoretical Studies on Electronic Structures and Spectroscopy of Fluorescent Arylamino Fumaronitrile
Xiao-peng Chen, Yu-qi Ding, Qi-wen Teng*
Department of Chemistry, Zhejiang University, Hangzhou 310027, China
Abstract:
A new series of fluorescent arylamino fumarinitrile derivatives was designed and optimized using density function theory at the B3LYP/6-31G* level. Based on the optimized geometries, the electronic, fluorescent and 13C NMR spectra are calculated with INDO/CIS, CIS-ZINDO TD, and B3LYP/6-31G* methods, respectively. Starting with the first of the series, the LUMO-HOMO energy gaps of the derivatives become wider and the fluorescent wavelengths and the main peaks in the electronic spectra are blue-shifted owing to the large steric effect of naphthyl rings. On the contrary, the energy gaps of the derivatives turn narrow, and the fluorescent wavelengths and the main peaks in the electronic spectra are red-shifted since hydroxyl groups improve the symmetry and extend the conjugation system. The chemical shifts of sp2-C on the phenyl rings are moved upfield, while chemical shifts of carbon atoms on the cyano groups and those connected with the cyano groups are changed downfield in the presence of hydroxyl groups.
Key words:  Arylamino fumaronitrile, Fluorescence, Energy gap, B3LYP/6-31G*
FundProject:其它
Theoretical Studies on Electronic Structures and Spectroscopy of Fluorescent Arylamino Fumaronitrile
?陈小朋, 丁宇琦, ?滕启文*
浙江大学化学系,杭州310027
摘要:
设计了一系列发荧光的芳胺氰化物, 并用密度泛函方法在B3LYP/6-31G*水平上进行几何构型优化.在优化构型基础上,分别用INDO/CIS、AM1、CIS-ZINDO TD和B3LYP/6-31G*方法计算了芳胺氰化物的电子光谱、红外光谱、荧光光谱及核磁共振碳谱.结果表明,与母体相比,由于萘环较大的立体效应使氰化物的能隙变宽,荧光光谱及电子光谱的主要吸收峰发生蓝移.而由于电子被分散到萘环上,氰化物的主要红外频率发生红移.相反,羟基的存在改善了分子的对称性,扩展了共轭体系,使能隙变窄,荧光光谱及电子光谱的主要吸收峰发生红移.同时由于羟基的供电效应,C-H伸缩振动发生蓝移.
关键词:  芳胺氰化物,荧光,能隙,B3LYP/6-31G*
DOI:10.1088/1674-0068/21/02/105-110
分类号: