Charge transfer optical absorption and fluorescence emission of 4-(9-acridyl)julolidine from long-range-corrected time dependent density functional theory in polarizable continuum approach

被引：16

作者：

Kityk, A. V. ^{[1
]}

机构：

[1] Czestochowa Tech Univ, Fac Elect Engn, PL-42200 Czestochowa, Poland

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2014年 / 128卷

关键词：

DFT/TDDFT calculations; LC-BLYP; Organic dyes; Exchange screening; Solvatochromism; Excitation and emission spectra; TRANSFER SINGLET-STATES; ELECTRONIC-STRUCTURE; SPECTRAL PROPERTIES; EXCITED-STATES; EXCHANGE; DFT; APPROXIMATION; PERFORMANCE; DFT/TDDFT; ENERGIES;

D O I：

10.1016/j.saa.2014.02.109

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

A long-range-corrected time-dependent density functional theory (LC-TDDFT) in combination with polarizable continuum model (PCM) have been applied to study charge transfer (CT) optical absorption and fluorescence emission energies basing on parameterized LC-BLYP xc-potential. The molecule of 4-(9-acridyl)julolidine selected for this study represents typical CT donor-acceptor dye with strongly solvent dependent optical absorption and fluorescence emission spectra. The result of calculations are compared with experimental spectra reported in the literature to derive an optimal value of the model screening parameter omega. The first absorption band appears to be quite well predictable within DFT/TDDFT/PCM with the screening parameter omega to be solvent independent (omega approximate to 0.245 Bohr(-1)) whereas the fluorescence emission exhibits a strong dependence on the range separation with omega-value varying on a rising solvent polarity from about 0.225 to 0.151 Bohr(-1). Dipolar properties of the initial state participating in the electronic transition have crucial impact on the effective screening. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：370 / 376

页数：7

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