Optical signatures of borico dyes: a TD-DFT analysis

被引：10
|
作者：
Charaf-Eddin, Azzam [1 ]
Le Guennic, Boris [2 ]
Jacquemin, Denis [1 ,3 ]
机构：
[1] Univ Nantes, CNRS, UMR 6230, Lab CEISAM, F-44322 Nantes 3, France
[2] Univ Rennes 1, CNRS, UMR 6226, Inst Sci Chim Rennes, F-35042 Rennes, France
[3] Inst Univ France, F-75005 Paris 05, France
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 2014年 / 133卷 / 03期
基金：
欧洲研究理事会;
关键词：
BORICO; Dyes; Vibronic effects; Time-dependent density functional theory; EXCITED-STATE PROPERTIES; BODIPY DYES; 0-0; TRANSITIONS; FLUORESCENT; ABSORPTION; FUNCTIONALS; DERIVATIVES; BENCHMARKS; MOLECULES; INSIGHTS;
D O I：
10.1007/s00214-014-1456-y
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Using time-dependent density functional theory, we investigate the excited-state properties of a series of emissive dyes combining the properties of coumarins and fluoroborate compounds. These boron-iminocoumarins (borico) compounds have been synthesized very recently by Frath et al. (Chem Commun 49:4908, 2013) . We determine both their vertical and 0-0 energies, reproduce and analyze their characteristic experimental band shape, investigate the nature of the excited-states in large dyads containing two different fluoroborate complexes and design red-shifted compounds. We also consider an additional panel of fused coumarin-BODIPY emitters.
引用
收藏
页码：1 / 9
页数：9
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