A TD-DFT study of the optical properties of (2,7-fluorene)-heterocyclic derivatives

被引：3

作者：

Adegoke, Anu ^{[1
]}

Wang, Jing ^{[1
]}

Leszczynski, Jerzy ^{[1
]}

机构：

[1] Jackson State Univ, Dept Chem & Biochem, Interdisciplinary Nanotox Ctr, Jackson, MS 39217 USA

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 532卷

基金：

美国国家科学基金会;

关键词：

CONJUGATED POLYMERS; BAND-GAP; EXCITATION-ENERGIES; POLY(2,7-CARBAZOLE); APPROXIMATION; STATES; THIOPHENE; SPECTRA; CELLS;

D O I：

10.1016/j.cplett.2012.02.065

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 and emission optical characteristics of nine models of (2,7-fluorene)-heterocyclic derivatives have been investigated at the B3LYP/6-311G(d,p)//TD-B3LYP/6-311G(d,p) level of theory. The obtained results reveal that the electronic excitations to the lowest singlet excited state of the studied models are dominated by the HOMO-LUMO electron transition. Among the nine models, the F(TQ)F species is predicted to be the easiest to excite, with excitation energy of only 1.91 eV. Among the all studied compounds the F(QX)F model displays the highest vertical singlet transition energy (2.90 eV). (c) 2012 Elsevier B.V. All rights reserved.

引用

页码：63 / 67

页数：5

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