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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Nonadiabatic photodynamics of a retinal model in polar and nonpolar environment
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Nonadiabatic photodynamics of a retinal model in polar and nonpolar environment

机译：极性和非极性环境中视网膜模型的非绝热光动力学

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摘要

The nonadiabatic photodynamics of the all-trans-2,4-pentadiene-iminium cation (protonated Schiff base 3, PSB3) and the all-trans-3-methyl-2,4-pentadiene-iminium cation (MePSB3) were investigated in the gas phase and in polar (aqueous) and nonpolar (n-hexane) solutions by means of surface hopping using a multireference configuration-interaction (MRCI) quantum mechanical/molecular mechanics (QM/MM) level. Spectra, lifetimes for radiationless deactivation to the ground state, and structural and electronic parameters are compared. A strong influence of the polar solvent on the location of the crossing seam, in particular in the bond length alternation (BLA) coordinate, is found. Additionally, inclusion of the polar solvent changes the orientation of the intersection cone from sloped in the gas phase to peaked, thus enhancing considerably its efficiency for deactivation of the molecular system to the ground state. These factors cause, especially for MePSB3, a substantial decrease in the lifetime of the excited state despite the steric inhibition by the solvent.
机译：研究了全反式2,4-戊二烯-亚胺阳离子（质子化席夫碱3，PSB3）和全反式3-甲基-2,4-戊二烯-亚胺阳离子（MePSB3）的非绝热光动力学。气相和极性（水溶液）和非极性（正己烷）溶液中，通过使用多参考组态相互作用（MRCI）量子力学/分子力学（QM / MM）级的表面跳变来实现。比较了光谱，无辐射钝化至基态的寿命以及结构和电子参数。发现极性溶剂对交叉接缝的位置有强烈影响，特别是在键长交替（BLA）坐标中。另外，包含极性溶剂可将相交锥的方向从气相倾斜变为峰化，从而显着提高其将分子系统钝化为基态的效率。这些因素，尤其是对于MePSB3，尽管有空间上的溶剂抑制作用，但仍导致激发态寿命的显着降低。

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