Theoretical study of 3,3′ substitution of 9,9,9′,9′-tetramethyl-fluorene-dimers

被引：1

作者：

Barboza, Cristina A. ^{[1
]}

Arratia-Perez, Ramiro ^{[1
]}

MacLeod Carey, Desmond ^{[1
]}

机构：

[1] Univ Andres Bello, Dept Ciencias Quim, Relativist Mol Phys ReMoPh Grp, Santiago, Chile

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 538卷

关键词：

LIGHT-EMITTING-DIODES; THIOPHENE DERIVATIVES; ELECTRONIC-PROPERTIES; CHEMICAL-REACTIVITY; FLUORENE-PHENYLENE; BAND-GAP; POLYMERS; ENERGY; POLYFLUORENE; ABSORPTION;

D O I：

10.1016/j.cplett.2012.03.075

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 effect of the 3,3' substitution in 9,9,9',9'-tetramethyl-fluorene-dimers with electron donor and withdrawing groups was analyzed. Ground state potential energy surfaces were obtained at DFT level using B3LYP/6-31+G(d,p). All studied dimers are nonplanar at their electronic ground states. The electronic transitions were investigated through the time-dependent-DFT method at their optimized ground states. The chemical potential (mu) as well as the HOMO and LUMO eigenvalues were plotted against the Hammet parameters, showing a good linear correlation, giving us insights about the modulation of the electronic properties, e.g. HOMO-LUMO gap, by means of the functionalization of fluorene dimers at strategical positions. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：67 / 71

页数：5

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