Vibrational, NMR spectral studies of 2-furoic hydrazide by DFT and ab initio HF methods

被引：12

作者：

Vimalraj, V. ^{[1
]}

Vijayalakshmi, S. ^{[1
]}

Umayaparvathi, S. ^{[2
]}

Krishnan, Akhil R. ^{[3
]}

机构：

[1] Annamalai Univ, Dept Chem, Chidambaram 608002, Tamil Nadu, India

[2] Annamalai Univ, CAS Marine Biol, Parangipettai 608502, India

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

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2011年 / 78卷 / 02期

关键词：

FT-IR; (1)H NMR; (13)C NMR; Ab initio HF; DFT; FOURIER-TRANSFORM RAMAN; INFRARED-SPECTRA; NATURAL-PRODUCT;

D O I：

10.1016/j.saa.2010.11.045

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The Fourier transform infrared spectra, (1)H NMR and (13)C NMR spectra of 2-furoic hydrazide have been recorded. Optimized geometry, frequency and intensity of the vibrational bands of 2-furoic hydrazide were obtained by the density functional theory (OFT) and ab initio levels of theory and also (1)H NMR, (13)C NMR chemical shifts were calculated using 6-31G+(d,p) basis sets. The theoretical values were compared with experimental values. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：670 / 675

页数：6