Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative

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• 作者：Craig T. Chapman ; Wenkel Liang ; Xiaosong Li
• 刊名：The Journal of Physical Chemistry A
• 出版年：2013
• 出版时间：April 4, 2013
• 年：2013
• 卷：117
• 期：13
• 页码：2687-2691
• 全文大小：282K
• 年卷期：v.117,no.13(April 4, 2013)
• ISSN：1520-5215

文摘

We present a real-time time-dependent density functional theory (RT-TDDFT) investigation of exciton dynamics in a C₆₀ derivative, including solvent effects in the real-time time-dependent polarizable continuum model (RT-TDPCM). Dynamical simulations are carried out to gauge the ability of solvents to enhance ligand-to-fullerene charge transfer following photoexcitation. Solvent stabilization of charge transfer states and solute鈥搒olvent interactions lead to nonintuitive changes in electron鈥揾ole dynamics. An amplification factor of 1.5 in the molecular dipole oscillation, a measure of charge transfer, is achieved by inclusion of a time-dependent solvent environment.