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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of Guanine from Gas Phase to Aqueous Solution: Role of Tautomerism and Its Implications in Absorption and Emission Spectra
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Theoretical Study of Guanine from Gas Phase to Aqueous Solution: Role of Tautomerism and Its Implications in Absorption and Emission Spectra

机译：从气相到水溶液的鸟嘌呤的理论研究：互变异构的作用及其在吸收和发射光谱中的意义

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摘要

Correlated ab initio methods have been exploited to study geometries and electronic structures of ground and lowest singlet excited states of isolated and solvated keto-amino tautomers of guanine. Nuclear structures have been obtained at the CIS level, whereas calculations of electronic structures have been performed using a multireference perturbed CI method. In all calculations, the solvent (water) has been described within the integral equation formalism continuum model. The results have been successfully compared to experimental absorption and emission spectra. In particular, the analysis of the two computed spectra has shown an opposite role of the different tautomers (being absorption mostly because of9NH form and the emission induced by 7NH) which has lead us to investigate possible mechanisms giving origin to the keto-9NH to keto-7NH tautomerism in the ground or in the electronically excited states.
机译：相关的从头算方法已经被用来研究鸟嘌呤的分离和溶剂化的酮氨基互变异构体的基态和最低单重态的电子结构和几何结构。核结构已在CIS级别获得，而电子结构的计算已使用多参考扰动CI方法进行。在所有计算中，已经在积分方程形式主义连续模型中描述了溶剂（水）。结果已成功地与实验吸收和发射光谱进行了比较。特别地，对两个计算光谱的分析显示出不同互变异构体的相反作用（主要是由于9NH形式和7NH诱导的发射而吸收），这使我们研究了将酮9NH转化为酮的可能机理。地面或电子激发态中的-7NH互变异构现象。

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