A semiclassical dynamics simulation for a long-lived excimer state of π-stacked adenines

被引：21

作者：

Zhang, Wenying ^{[2
,3
]}

Yuan, Shuai ^{[3
]}

Wang, Zhijin ^{[3
]}

Qi, Zhiming ^{[3
]}

Zhao, Jianshe ^{[2
]}

Dou, Yusheng ^{[1
,3
]}

Lo, Glenn V. ^{[1
]}

机构：

[1] Nicholls State Univ, Dept Phys Sci, Thibodaux, LA 70310 USA

[2] Northwest Univ, Shaanxi Key Lab Physicoinorgan Chem, Key Lab Synthet & Nat Funct Mol Chem, Minist Educ,Dept Chem, Xian 710069, Peoples R China

[3] Chongqing Univ Posts & Telecommun, Inst Computat Chem, Chongqing 400065, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 506卷 / 4-6期

基金：

中国国家自然科学基金;

关键词：

ASTERISK EXCITATION; DNA; FLUORESCENCE; PHOTOISOMERIZATION; DELOCALIZATION; SPECTROSCOPY; AZOBENZENE; CYTOSINE; DECAY;

D O I：

10.1016/j.cplett.2011.03.024

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：

Semiclassical dynamics simulation of the excitation of one of two pi-stacked adenines by a 25 fs fwhm laser pulse was found to lead to the formation of a long-lived excimer, with an average C-2-C'(2) distance of 2.2 angstrom. The C'(2)-N'(3) bond in the unexcited adenine was found to twist after the formation of excimer. The out-of-plane deformations of both C-2 and C'(2) atoms play a significant role in the vibronic coupling, between the HOMO and LUMO, which leads to the deactivation of the excimer. This interaction is attributed to a face-to-face stacked configuration and a very short C-2-C'(2) distance of 1.821 angstrom. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：303 / 308

页数：6

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