FT-IR spectroscopic analyses of 3-Methyl-5-Pyrazolone (MP)

被引：28
作者：
El-Nahass, M. M. [1 ]
Kamel, M. A. [1 ]
El-Barbary, A. A. [1 ]
El-Mansy, M. A. M. [1 ]
Ibrahim, M. [2 ]
机构：
[1] Ain Shams Univ, Fac Educ, Dept Phys, Cairo, Egypt
[2] Natl Res Ctr, Dept Spect, Cairo, Egypt
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2013年 / 111卷
关键词：
3-Methyl-5-Pyrazolone (MP); FT-IR; B3LYP; UV-Radiation; Alpha and beta MOs; AB-INITIO HF; DENSITY; EXCHANGE; ENERGY; DFT;
D O I：
10.1016/j.saa.2013.03.072
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
In the present work both experimental and computational FT-IR spectroscopic studies on 3-Methyl-5-Pyrazolone (MP) were reported. Experimental FT-IR spectrum for MP compound is recorded in powder form. Important physical parameters were reported such as structural parameters, vibrational frequencies, entropy, total energy, total dipole moment and HOMO-LUMO energy gap using DET/B3LYP/6-311G(d,p) basis set. MP molecule has a total dipole moment of 2.83 Debye and HOMO-LUMO energy gap of 5.80 eV. Results indicate also that exposure to UV changes the spin from singlet to doublet state; one can conclude that MP compound may undergo anomalous Zeeman like effect. Crown Copyright (C) 2013 Published by Elsevier B.V. All rights reserved.
引用
收藏
页码：37 / 41
页数：5
相关论文
共 23 条
[1]   An in situ FTIR step-scan photoacoustic investigation of kerogen and minerals in oil shale [J].
Alstadt, Kristin N. ;
Katti, Dinesh R. ;
Katti, Kalpana S. .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 89 :105-113
[2]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[3]   Chl-a triplet quenching by peridinin in H-PCP and organic solvent revealed by step-scan FTIR time-resolved spectroscopy [J].
Bonetti, C. ;
Alexandre, M. T. A. ;
Hiller, R. G. ;
Kennis, J. T. M. ;
van Grondelle, R. .
CHEMICAL PHYSICS, 2009, 357 (1-3) :63-69
[4]   Accordion structured porous silicon membranes: Application to contamination detection of organic volatile by FTIR spectroscopy [J].
Cavalaglio, S. ;
Robert, L. ;
Gauthier-Manuel, B. .
JOURNAL OF MEMBRANE SCIENCE, 2011, 383 (1-2) :250-253
[5]  
Christopher A.R., 1998, TETRAHEDRON LETT, V39, P5839
[6]   Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of P-N,N-dimethylaminobenzylidenemalononitrile (DBM) [J].
El-Nahass, M. M. ;
Kamel, M. A. ;
El-deeb, A. F. ;
Atta, A. A. ;
Huthaily, S. Y. .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 79 (03) :443-450
[7]  
Fleming I., 2007, Frontier orbitals and organic chemical reactions, P1
[8]  
Frisch A., 2007, GAUSS VIEW MANUAL VE
[9]   Characterization of dissolved organic matter extracted from fermentation effluent of swine manure slurry using spectroscopic techniques and parallel factor analysis (PARAFAC) [J].
Guo, Xujing ;
He, Xiaosong ;
Zhang, Hui ;
Deng, Yu ;
Chen, Lu ;
Jiang, Jinyuan .
MICROCHEMICAL JOURNAL, 2012, 102 :115-122
[10]   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
123