Scaled quantum chemical calculations and FT-IR, FT-Raman spectral analysis of 2-methyl piperazine

被引：28

作者：

Krishnakumar, V. ^{[1
]}

Seshadri, S.

机构：

[1] Periyar Univ, Dept Phys, Salem 636011, India

[2] Urumu Dhanalakshmi Coll, Dept Phys, Tiruchirappalli 620019, India

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2007年 / 68卷 / 03期

关键词：

vibrational analysis; DFT calculation; 2-Methyl piperazine;

D O I：

10.1016/j.saa.2006.12.067

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The vibrational spectra of 2-methyl piperazine (2MPZ) have been computed using B3LYP methodology and 6-31G* and 6-31G** basis sets. The solid phase FT-IR and FT-Raman spectra were recorded in the region 4000-400 and 3500-100 cm(-1), respectively. A close agreement was achieved between the observed and calculated frequencies by employing normal coordinate calculations. The observed and simulated spectra were found to be well comparable. (C) 2007 Published by Elsevier B.V.

引用

页码：833 / 838

页数：6

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