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

页码：1 / 9

页数：9

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