<em>π</em>堆积的腺嘌呤-胸腺嘧啶体系激发态电荷转移和无辐射失活的半经典动力学模拟

引用本文: 张文英, 马静, 袁帅, 舒坤贤, 豆育升. π堆积的腺嘌呤-胸腺嘧啶体系激发态电荷转移和无辐射失活的半经典动力学模拟[J]. 物理化学学报, 2012, 28(07): 1676-1682. doi: 10.3866/PKU.WHXB201205041 shu

Citation: ZHANG Wen-Ying, MA Jing, YUAN Shuai, SHU Kun-Xian, DOU Yu-Sheng. A Semiclassical Dynamics Simulation on Charge Transfer and Radiationless Deactivation Excited State of π-Stacked Adenine-Thymine System[J]. Acta Physico-Chimica Sinica, 2012, 28(07): 1676-1682. doi: 10.3866/PKU.WHXB201205041 shu

π堆积的腺嘌呤-胸腺嘧啶体系激发态电荷转移和无辐射失活的半经典动力学模拟

基金项目:
国家自然科学基金(21073242) (21073242)

重庆市自然科学基金(cstc2011jjA00009) (cstc2011jjA00009)

重庆市教委科学技术项目(KJ120516)资助 (KJ120516)

摘要:

采用半经典电子-辐射-离子动力学(SERID)模型模拟了π堆积的腺嘌呤-胸腺嘧啶(A-T)体系激发态的光物理失活过程. 设置激光脉冲仅作用于T, 模拟发现电子由A转移到T, 形成(A⁺T^-)^*激基缔合物(exciplex). 当分子间距缩短至0.300 nm时, 由于轨道离域效应产生电荷重组, 体系恢复电中性; 当A分子的C4'－C5'扭曲程度最大时, 体系通过避免交叉点衰减至基态. Exciplex 的失活途径由分子间距离和A分子的变形程序两个因素决定. 由于A分子的C4'、C5'原子位阻较大, 难以达到失活所必需的强烈扭曲, 因此(A-T)^*的寿命比胸腺嘧啶堆积体系(T-T)^*显著增长.

关键词:

English

A Semiclassical Dynamics Simulation on Charge Transfer and Radiationless Deactivation Excited State of π-Stacked Adenine-Thymine System

1.
Institute of Bio-information, Chongqing University of Posts and Telecommunications, Chongqing 400065, P. R. China
Received Date: 24 February 2012
Available Online: 07 June 2012
Fund Project:
国家自然科学基金(21073242)

重庆市自然科学基金(cstc2011jjA00009)

重庆市教委科学技术项目(KJ120516)资助

Abstract:

A semiclassical electronic radiation ion dynamics (SERID) simulation was used to study the photophysical deactivation of π-stacked adenine and thymine. A laser was only applied to the thymine molecule during the simulations. The results showed that an (A⁺T^-)^* type exciplex was formed between excited thymine and unexcited adenine as a consequence of charge transfer. When the intermolecular distance was less than 0.300 nm, the stacked system was recovered to electronic neutrality by charge recombination because of the orbital delocalization effect. When the torsion angle of the C4'－C5' bond of the adenine molecule reached its maximum, the exciplex decayed to its ground state via an avoided crossing. The deactivation channel of the exciplex was found to be dependent on the intermolecular distance and deformation of the adenine molecule. It was difficult for the adenine molecule to under strong twist required for deactivation because of the steric hindrance encountered by the C4' and C5' atoms. Consequently, the lifetime of the A-T exciplex was clearly longer than that of the T-T exciplex.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

π堆积的腺嘌呤-胸腺嘧啶体系激发态电荷转移和无辐射失活的半经典动力学模拟

English

A Semiclassical Dynamics Simulation on Charge Transfer and Radiationless Deactivation Excited State of π-Stacked Adenine-Thymine System

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

π堆积的腺嘌呤-胸腺嘧啶体系激发态电荷转移和无辐射失活的半经典动力学模拟

English

A Semiclassical Dynamics Simulation on Charge Transfer and Radiationless Deactivation Excited State of π-Stacked Adenine-Thymine System

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

计量

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs