Origin of Solvent-independent Optical Property of Unsubstituted BODIPY Revisited
Origin of Solvent-independent Optical Property of Unsubstituted BODIPY Revisited
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DOI：
10.1246/cl.170024
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发表时间：
2017-04-01
影响因子：
1.6
通讯作者：
Nakano, Masayoshi
中科院分区：
文献类型：
--
作者：
Asaoka, Mizuki;Kitagawa, Yasutaka;Nakano, Masayoshi
根据密度泛函理论 (DFT) 和时间相关 (TD)-DFT 方法的计算结果，重新审视了未取代的 BODIPY，以阐明其几乎与溶剂无关的光学特性的起源。使用柯克伍德模型，我们基于电偶极矩的可忽略不计的变化，提供了 S-0 和 S-1 态之间溶剂化能可忽略不计的差异的简单起源，这与 HOMO-LUMO 跃迁和溶剂化对其结构的影响有关。
An unsubstituted BODIPY is revisited to clarify the origin of its characteristic nearly solvent-independent optical property based on the calculated results of the density functional theory (DFT) and time-dependent (TD)-DFT methods. Using the Kirkwood model, we provide a simple origin of the negligible difference in solvation energies between the S-0 and S-1 states based on their negligible variation in electric dipole moments, which are associated with the HOMO-LUMO transition and solvation effects on their structures.