Electronic circular dichroism spectrum of uridine studied by the SAC-CI method

被引：9

作者：

Bureekaew, Sareeya

Hasegawa, Jun-ya

Nakatsuji, Hiroshi

机构：

[1] Kyoto Univ, Grad Sch Engn, Dept Synthet Chem & Biol Chem, Nishikyo Ku, Kyoto 6158510, Japan

[2] Kyoto Univ, Fukui Inst Fundamental Chem, Sakyo Ku, Kyoto 6068103, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 425卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2006.03.102

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Symmetry-adapted cluster-configuration interaction (SAC-CI) method was applied to calculate electronic CD spectrum of a nucleoside, uridine. Based on the theoretical CD and absorption spectra, the observed peaks in the experimental spectra were assigned. The excited states of uracil, the base part of uridine, were also calculated for comparison. The origin of CD rotational strength for the low-lying pi-pi* and n-pi* excited states was analyzed. Rotational strength of the pi-pi* transition depends on the magnitude of the electric and magnetic transition dipole moments, while that of the n-pi* originates from the angle between the two transition moments. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：367 / 371

页数：5

共 21 条

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