FT-IR, FT-Raman spectra and DFT vibrational analysis of 2-aminobiphenyl

被引：13

作者：

Subramanian, M. K. ^{[2
]}

Anbarasan, P. M. ^{[2
]}

Ilangovan, V. ^{[3
]}

Sundaraganesan, N. ^{[1
]}

机构：

[1] Annamalai Univ, Dept Phys Engg, Annamalainagar 608002, Tamil Nadu, India

[2] Periyar Univ, Dept Phys, Salem, Tamil Nadu, India

[3] Tagore Arts Coll, Dept Phys, Lawspet, Puducherry, India

来源：

MOLECULAR SIMULATION | 2008年 / 34卷 / 03期

关键词：

FT-IR and FT-Raman spectra; ab initio HF and DFT; 2-aminobiphenyl (2ABP); vibrational analysis;

D O I：

10.1080/08927020701829856

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work, the Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of 2-aminobiphenyl (2ABP) were recorded in the solid phase. The optimised geometry, frequency and intensity of the vibrational bands of 2ABP were obtained by the density functional theory (BLYP and B3LYP) methods with complete relaxation in the potential energy surface using 6-31G(d) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed spectrograms.

引用

页码：277 / 287

页数：11

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