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
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