DFT analysis of P-nitrobenzotrifluoride - A combined study of experimental (FT-IR and FT-Raman) and theoretical calculations

被引:3
作者
Arivazhagan, M. [1 ]
Rexalin, D. Anitha [1 ]
Ilango, G. [2 ]
机构
[1] AA Govt Arts Coll, PG & Res Dept Phys, Musiri 621211, Tamil Nadu, India
[2] MIET Engn Coll, Dept Phys, Tiruchirappalli 620007, Tamil Nadu, India
关键词
PNBTF; HOMO-LUMO; NMR; MEP; NLO; CPCM; DENSITY-FUNCTIONAL THEORY; AB-INITIO HF; NONLINEAR-OPTICAL PROPERTIES; VIBRATIONAL-SPECTRA; MOLECULAR-GEOMETRY; FTRAMAN SPECTRA; ASSIGNMENTS;
D O I
10.1016/j.saa.2013.09.053
中图分类号
O433 [光谱学];
学科分类号
0703 ; 070302 ;
摘要
In this, a combined experimental and theoretical study on molecular structure and vibrational analysis of P-nitrobenzotrifluoride (PNBTF) is reported. The Fourier transform infrared and FT-Raman was recorded in the solid phase. The molecular geometry and vibrational frequencies of PNBTF in the ground state have been calculated by using density functional method (B3LYP) with 6-311++G(d,p) as basis set. Comparison of the observed fundamental vibrational frequencies with calculated results by density functional methods indicates that B3LYP/6-311++G(d,p) is superior to other methods for molecular vibrational problems. The bioactivity of the compound is analyzed by the HOMO-LUMO analysis. The reactivity sites are identified by mapping of electron density into electrostatic potential surface (MEP). Besides, C-13 and H-1 nuclear magnetic resonance (NMR) chemical shifts are calculated by using the gauge-invariant atomic orbital (CIAO) method. Furthermore, the compound can be used as a good nonlinear optical material due to the higher value of first hyperpolarizability. Solventation effect of NMR spectra by CPCM model of P-nitrobenzotrifluoride has been analyzed. (C) 2013 Elsevier B.V. All rights reserved.
引用
收藏
页码:641 / 649
页数:9
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