Theoretical Insights on the Excited State Deactivation Mechanism in Protonated Adenosine.

IF 2.7 2区 化学 Q3 CHEMISTRY, PHYSICAL
The Journal of Physical Chemistry A Pub Date : 2024-12-19 Epub Date: 2024-12-06 DOI:10.1021/acs.jpca.4c06496
Mohammad Salehi, Pierre Çarçabal, Reza Omidyan
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引用次数: 0

Abstract

We present herein our computational exploration of the conformational landscape and photophysical properties of protonated adenosine (AdoH+). Several different protonated isomers and conformers have been considered and their relevant photophysical properties have been addressed. From our ab initio quantum computational results, an S1/S0 conical intersection (CI) has been located for all considered conformers, providing a significant route for the ultrafast deactivation mechanism of the S1 excited state of AdoH+. Our results are also supported by nonadiabatic dynamics (NAD) simulation results indicating the S1 excited state lifetime of 240-300 fs for the two most stable conformers of AdoH+ (i.e., the most stable syn- and anti-N3 protonated tautomers), which is comparable with protonated adenine, reported in the literature. The results confirm the ultrafast deactivation mechanism as well as photostability in nucleosides in protonated form.

质子化腺苷激发态失活机制的理论认识。
我们在此提出我们的计算探索构象景观和质子化腺苷(AdoH+)的光物理性质。考虑了几种不同的质子化异构体和构象,并讨论了它们相关的光物理性质。从我们从头算的量子计算结果中,我们找到了所有考虑的构象的S1/ 50圆锥交集(CI),为AdoH+ S1激发态的超快失活机制提供了重要途径。我们的研究结果也得到了非绝热动力学(NAD)模拟结果的支持,表明AdoH+的两种最稳定的构象(即最稳定的同步和反n3质子化互变异构体)的S1激发态寿命为240-300 fs,与文献报道的质子化腺嘌呤相当。结果证实了质子化形式核苷的超快失活机制和光稳定性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
The Journal of Physical Chemistry A
The Journal of Physical Chemistry A 化学-物理:原子、分子和化学物理
CiteScore
5.20
自引率
10.30%
发文量
922
审稿时长
1.3 months
期刊介绍: The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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