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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Retinal Models: Comparison of Electronic Absorption Spectra in the Gas Phase and in Methanol Solution
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Retinal Models: Comparison of Electronic Absorption Spectra in the Gas Phase and in Methanol Solution

机译：视网膜模型：气相和甲醇溶液中电子吸收光谱的比较

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摘要

An accurate study on several models of the 11-cis-retinal protonated Schiff base (PSB) has been performed both in vacuo and in methanol solution. Condensed phase calculations have been carried out making use of the ASEP/MD method, which permits the employment of the same high-level ab initio calculations usually applied in gas phase studies as well as a detailed description of the solvent structure around the solute through molecular dynamics simulations of the complete system. The solute structure was completely optimized in vacuo and in solution at the CASSCF level and/or MP2 level, and the CASPT2 method was applied for the calculation of the vertical transition energies and solvent shift values. Our results reproduce and explain the main features of the experimental absorption spectra of the 11-cis-retinal PSB. Two well-resolved bands can be identified in vacuo (separated by roughly 1.0 eV), whereas only a single broad band is observed in solution. This fact is explained by the existence of two almost degenerate excited states in methanol. The inclusion of two methyl groups at the iminium end of the system permits the reproduction of the experimental solvent shift value.
机译：在真空和甲醇溶液中都对11-顺-视网膜质子化席夫碱（PSB）的几种模型进行了精确的研究。冷凝相的计算已使用ASEP / MD方法进行，该方法允许采用气相研究中通常使用的相同的高级从头算计算方法，以及通过分子对溶质周围溶剂结构的详细描述整个系统的动力学仿真。在CASSCF和/或MP2浓度下，在真空和溶液中完全优化了溶质结构，并使用CASPT2方法计算了垂直跃迁能和溶剂位移值。我们的结果再现并解释了11-顺-视网膜PSB的实验吸收光谱的主要特征。可以在真空中鉴定出两个分辨良好的谱带（相隔约1.0 eV），而在溶液中仅观察到一条宽谱带。甲醇中存在两个几乎简并的激发态可以解释这一事实。在系统的亚胺基端包含两个甲基，可以再现实验溶剂位移值。

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