On the spectroscopic analyses of thioindigo dye

被引：28

作者：

Ibrahim, M. ^{[1
]}

El-Nahass, M. M. ^{[2
]}

Kamel, M. A. ^{[2
]}

El-Barbary, A. A. ^{[2
]}

Wagner, B. D. ^{[3
]}

El-Mansy, M. A. M. ^{[2
]}

机构：

[1] Natl Res Ctr, Dept Spect, Cairo, Egypt

[2] Ain Shams Univ, Fac Educ, Dept Phys, Cairo, Egypt

[3] Univ Prince Edward Isl, Dept Chem, Charlottetown, PE C1A 4P3, Canada

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2013年 / 113卷

关键词：

Thioindigo; DFT; B3LYP; FT-IR; Dipole moment; HOMO-LUMO energy gap; FT-IR; SPECTRA;

D O I：

10.1016/j.saa.2013.05.014

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

A combined experimental and theoretical study on molecular structure and vibrational frequencies of thioindigo was reported. The FT-IR spectrum of thioindigo is recorded in the solid phase. The equilibrium geometries, harmonic vibrational frequencies, thermo-chemical parameters, total dipole moment and HOMO-LUMO energies are calculated by density functional theory DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that cis-isomer is highly recommended to be a promising structure for many applications in optoelectronic devices due to its high calculated dipole moment value (3.44 Debye) which indicates its high reactivity to interact with the surrounding molecules as compared to the trans-isomer which has no dipole moment. Both isomers have a similar HOMO-LUMO energy gap, of 3.02 eV (cis-isomer) and 2.78 eV (trans-isomer). (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：332 / 336

页数：5

共 19 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].