Modelling the UV/visible spectrum of tetrakis(phenylethynyl)benzene

被引：9

作者：

Jacquemin, Denis ^{[1
]}

Perpete, Eric A. ^{[1
]}

Adamo, Carlo ^{[2
]}

机构：

[1] Fac Univ Notre Dame Paix, Grp Chim Phys Theor & Struct, Lab Chim Theor Appl, B-5000 Namur, Belgium

[2] Ecole Natl Super Chim Paris, CNRS, Lab Electrochim & Chim Analyt, UMr 7575, F-75231 Paris 05, France

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2008年 / 863卷 / 1-3期

关键词：

tetrakisbenzenes; TD-DFT; PCM; absorption spectra;

D O I：

10.1016/j.theochem.2008.05.026

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：

The absorption spectrum of 1,2,4,5-tetrakis(phenylethylnyl)benzene is investigated with the time-dependent density functional theory. A preliminary methodological Study reveals that a doubly-polarized basis set oil the carbon atoms as well as the inclusion of a solvent model, are compulsory for excited-state calculations giving a balanced description of the spectral patterns. It turns Out that the CAM-B3LYP functional successfully reproduces the experimental features. (C) 2008 Elsevier B.V. All rights reserved.

引用

收藏

页码：123 / 127

页数：5

相关论文

共 29 条

[1] Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].

Adamo, C ;

Barone, V .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (13) :6158-6170

[2] CONJUGATED POLYMERS AND OLIGOMERS - DESIGNING NOVEL MATERIALS USING A QUANTUM-CHEMICAL APPROACH [J].

BREDAS, JL .

ADVANCED MATERIALS, 1995, 7 (03) :263-274

[3] Accurate evaluation of valence and low-lying rydberg states with standard time-dependent density functional theory [J].

Ciofini, Ilaria ;

Adamo, Carlo .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (25) :5549-5556

[4] Time-dependent density functional theory for molecules in liquid solutions [J].

Cossi, M ;

Barone, V .

JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (10) :4708-4717

[5] Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional [J].

Ernzerhof, M ;

Scuseria, GE .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (11) :5029-5036

[6]

Frisch M., 2016, Gaussian, V16

[7] Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 [J].

Improta, Roberto ;

Barone, Vincenzo ;

Santoro, Fabrizio .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2007, 46 (03) :405-408

[8] Assessment of recently for the evaluation of the developed density functional approaches bond length alternation in polyacetylene [J].

Jacquemin, D ;

Perpète, EA ;

Ciofini, I ;

Adamo, C .

CHEMICAL PHYSICS LETTERS, 2005, 405 (4-6) :376-381

[9] Thioindigo dyes:: Highly accurate visible spectra with TD-DFT [J].

Jacquemin, D ;

Preat, J ;

Wathelet, V ;

Fontaine, M ;

Perpète, EA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (06) :2072-2083

[10] TD-DFT performance for the visible absorption spectra of organic dyes: Conventional versus long-range hybrids [J].

Jacquemin, Denis ;

Perpete, Eric A. ;

Scuseria, Gustavo E. ;

Ciofini, Ilaria ;

Adamo, Carlo .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2008, 4 (01) :123-135