Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine,The Journal of Physical Chemistry B

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Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2017-04-28 00:00:00 , DOI: 10.1021/acs.jpcb.7b02715
Sebastian Mai ₁ , Brennan Ashwood ₂ , Philipp Marquetand ₁ , Carlos E. Crespo-Hernández ₂ , Leticia González ₁

Affiliation

The solvatochromic effects of six different solvents on the UV absorption spectrum of 2-thiocytosine have been studied by a combination of experimental and theoretical techniques. The steady-state absorption spectra show significant shifts of the absorption bands, where in more polar solvents the first absorption maximum shifts to higher transition energies and the second maximum to lower energies. The observed solvatochromic shifts have been rationalized using three popular solvatochromic scales and with high-level multireference quantum chemistry calculations including implicit and explicit solvent effects. It has been found that the dipole moments of the excited states account for some general shifts in the excitation energies, whereas the explicit solvent interactions explain the differences in the spectra recorded in the different solvents.

中文翻译：

溶剂变色对2-硫胞嘧啶吸收光谱的影响

结合实验和理论技术，研究了六种不同溶剂对2-硫代胞嘧啶紫外吸收光谱的溶剂化作用。稳态吸收光谱显示出吸收带的明显移动，其中在极性更大的溶剂中，第一吸收最大值移至较高的跃迁能，第二吸收最大值移至较低的能。使用三种流行的溶剂变色标度和高水平的多参考量子化学计算（包括隐性和显式溶剂效应）对观察到的溶剂变色位移进行了合理化处理。已经发现，激发态的偶极矩解释了激发能的一些一般变化，而显式的溶剂相互作用解释了在不同溶剂中记录的光谱的差异。

更新日期：2017-05-13

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