FT-IR, FT-Raman spectra and NBO analysis of 5-nitro-2-furoic acid: a DFT Method

被引：2

作者：

Magdaline, J. Daisy ^{[1
]}

Chithambarathanu, T. ^{[2
]}

机构：

[1] Rani Anna Govt Coll, Dept Phys, Tirunelveli 627008, Tamil Nadu, India

[2] ST Hindu Coll, Dept Phys, Nagercoil 629002, Tamil Nadu, India

来源：

MATERIALS TODAY-PROCEEDINGS | 2015年 / 2卷 / 03期

关键词：

5-Nitro-2-furoic Acid; Vibrational analysis; SQM; DFT; NBO; CARCINOGENICITY; DERIVATIVES;

D O I：

10.1016/j.matpr.2015.06.021

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The molecular structure and vibrational spectra of 5-Nitro-2-furoic Acid (NFC) have been investigated by combined theoretical and experimental approaches. The FT-IR and FT-Raman spectra of NFC was recorded in the range 4000 - 400cm(-1) and 3500 -50 cm(-1). Density functional method B3LYP with 6-31G** basis set was applied to carry out the quantum mechanical calculations of the geometrical structure and vibrational analysis of NFC. The spectra were interpreted with the aid of normal coordinate analysis (NCA) based on scaled quantum mechanical force field (SQM). Stability of the molecule arising from the hyper conjugative interactions, charge delocalization have been analyzed using natural bond analysis(NBO). The influence of the substituents on the geometry of the furan ring and its normal modes of vibration have been discussed.

引用

页码：982 / 986

页数：5

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