Three-Dimensional Reference Interaction Site Model Self-Consistent Field Analysis of Solvent and Substituent Effects on the Absorption Spectra of Brooker's Merocyanine
Three-Dimensional Reference Interaction Site Model Self-Consistent Field Analysis of Solvent and Substituent Effects on the Absorption Spectra of Brooker's Merocyanine
复制标题
三维参考相互作用位点模型溶剂和取代基对布鲁克部花青吸收光谱影响的自洽场分析
DOI：
10.1002/jcc.23980
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
Haruyuki Nakano
中科院分区：
文献类型：
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作者：
Yuichi Tanaka;Norio Yoshida;Haruyuki Nakano
用三维参考作用点模型、自洽场方法和含时密度泛函理论研究了溶剂和取代基对Brooker花菁(BM)吸收光谱的影响。计算了BM及其衍生物2，6-二叔丁基(二-t-Bu)BM的π-π*激发能。计算得到的激发能随溶剂极性增加的行为与相应的实验测量结果符合得很好。此外，对溶质-溶剂相互作用能和空间分布函数的分析表明，t-Bu基团的空间位阻降低了溶剂对吸收光谱的影响。此外，从BM和二叔丁基BM的溶质-溶剂相互作用能的差异可以看出，在高极性溶剂中，t-Bu取代基对吸收光谱的影响较大。©2015 Wiley期刊，Inc.
Solvent and substituent effects on the absorption spectra of Brooker's merocyanine (BM) are investigated using the three‐dimensional reference interaction site model self‐consistent field method and time‐dependent density functional theory. The π–π* excitation energies are computed for BM and its derivative 2,6‐di‐tert‐butyl (di‐t‐Bu) BM. The behaviors of the computed excitation energies with increasing solvent polarity are in good agreement with those of the corresponding experimental measurements. In addition, analysis of the solute–solvent interaction energies and spatial distribution functions reveals that the effects of the solvent on the absorption spectra are reduced by the steric hindrance of thet‐Bu groups. Furthermore, from the difference in the solute–solvent interaction energies of BM and di‐t‐Bu BM, it is shown that the effect of thet‐Bu substituents on the absorption spectrum is greater in high‐polarity solvents. © 2015 Wiley Periodicals, Inc.