Vibrational spectroscopic studies and ab initio calculations of 3-Nitroacetanilide

被引：0

作者：

Panicker, C. Yohannan ^{[1
]}

Varghese, Hema Tresa ^{[2
]}

Nair, Manikantan ^{[3
]}

Raju, K. ^{[3
]}

Laila, M. ^{[3
]}

Warrier, G. Madhavam ^{[4
]}

机构：

[1] TKM Coll Arts & Sci, Dept Phys, Kollam 691005, India

[2] Fatima Mata Natl Coll, Dept Phys, Kollam 691001, India

[3] Univ Coll, Dept Phys, Trivandrum, Kerala, India

[4] Govt Victoria Coll, Dept Phys, Palakkad, India

来源：

ORIENTAL JOURNAL OF CHEMISTRY | 2009年 / 25卷 / 03期

关键词：

Hartree-Fock ab initio calculations; Acetanilide; Acetylamino;

D O I：

暂无

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A complete vibrational spectrum analysis of 3-Nitroacetanilide is performed. The wavenumbers are calculated on the basis of ab initio theory using Hartree-Fock/6-31G(*) basis set. The predicted infrared intensities and Raman activities are reported. The red shift of the NH stretching wavenumber indicates the weakening of the N-H bond resulting in proton transfer to the neighbouring oxygen atom. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non linear optics.

引用

页码：643 / 647

页数：5

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