Spectroscopic notes of Methyl Red (MR) dye

被引：18
作者：
El-Mansy, M. A. M. [1 ]
Yahia, I. S. [1 ,2 ]
机构：
[1] Ain Shams Univ, Fac Educ, Dept Phys, Cairo, Egypt
[2] King Khalid Univ, Fac Sci, Dept Phys, Abha, Saudi Arabia
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2014年 / 130卷
关键词：
MR; DFT; B3LYP; FT-IR; Dipole moment; HOMO-LUMO energy gap;
D O I：
10.1016/j.saa.2014.03.113
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
In the present work, a combined experimental and theoretical study on molecular structure and vibrational frequencies of MR were reported. The FT-IR spectrum of MR 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 DFT/B3LYP utilizing 6-311G(d,p) basis set. Results showed that MR is highly recommended to be a promising structure for many applications in optoelectronic devices due to its high calculated dipole moment value (7.2 Debye) and lower HOMO-LUMO energy gap of 3.5 eV. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：59 / 63
页数：5
相关论文
共 15 条
[1]   Vibrational analysis of 4-amino pyrazolo (3,4-d) pyrimidine A joint FTIR, Laser Raman and scaled quantum mechanical studies [J].
Arivazhagan, M. ;
Kumar, J. Senthil .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 82 (01) :228-234
[2]  
El-Barbary A.A., 2009, J APPL SCI RES, V5, P1977
[3]   DFT approach for FT-IR spectra and HOMO-LUMO energy gap for N-(p-dimethylaminobenzylidene)-p-nitroaniline (DBN) [J].
El-Mansy, M. A. M. ;
El-Nahass, M. M. ;
Khusayfan, N. M. ;
El-Menyawy, E. M. .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 111 :217-222
[4]   FT-IR spectroscopic analyses of 3-Methyl-5-Pyrazolone (MP) [J].
El-Nahass, M. M. ;
Kamel, M. A. ;
El-Barbary, A. A. ;
El-Mansy, M. A. M. ;
Ibrahim, M. .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 111 :37-41
[5]  
Fleming I., 2007, Frontier orbitals and organic chemical reactions, P1
[6]  
Frisch A., 2007, GAUSS VIEW MANUAL VE
[7]   On the spectroscopic analyses of thioindigo dye [J].
Ibrahim, M. ;
El-Nahass, M. M. ;
Kamel, M. A. ;
El-Barbary, A. A. ;
Wagner, B. D. ;
El-Mansy, M. A. M. .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 113 :332-336
[8]   On the spectroscopic analyses of (E)-3-(dicyclopropyl methylene)-dihydro-4-[1-(2,5 dimethylfuran-3-yl) ethylidene]furan-2,5-dione [J].
Ibrahim, M. ;
El-Barbary, A. A. ;
El-Nahass, M. M. ;
Kamel, M. A. ;
El-Mansy, M. A. M. ;
Asiri, A. M. .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 87 :202-208
[9]   Computational Notes on the Reactivity of Some Functional Groups [J].
Ibrahim, Medhat ;
Mahmoud, Abdel Aziz .
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2009, 6 (07) :1523-1526
[10]   FT-IR spectroscopic analyses of 4-hydroxy-1-methyl-3-[2-nitro-2-oxoacetyl-2(1H)quinolinone (HMNOQ) [J].
Ismail, M. M. ;
Morsy, G. M. ;
Mohamed, H. M. ;
El-Mansy, M. A. M. ;
Abd-Alrazk, M. M. A. .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 113 :191-195
12