Theoretical and FT-IR, FT-Raman studies of nipecotamide and its tautomers, isomers

被引：2

作者：

Yurdakul, Senay ^{[1
]}

Yasayan, Nefise Cigdem ^{[1
]}

机构：

[1] Gazi Univ, Dept Phys, Fac Sci, Teknikokullar, TR-06500 Ankara, Turkey

来源：

OPTICS AND SPECTROSCOPY | 2013年 / 114卷 / 04期

关键词：

DENSITY-FUNCTIONAL THEORY; VIBRATIONAL-SPECTRA; MOLECULAR-STRUCTURE; NICOTINAMIDE; PIPERIDINE; ACID; NMR; NI; CO;

D O I：

10.1134/S0030400X13040176

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The structure, conformers, energies and vibrational spectra of the important nipecotamide molecule have been characterized by FT-IR (mid-IR, far-IR), FT-Raman spectroscopy and by DFT calculations. The structure is optimized by B3LYP/6-311++G(d,p) calculations. All vibrational frequencies assigned in detail with the help of total energy distribution (TED). The calculated vibrational wavenumbers were compared with IR and Ra experimental data. In the most stable tautomer (NT-1), the piperidine ring adopts the chair conformation and the amide group is in the axial orientation and is stabilized by an intramolecular N-HaEuro broken vertical bar O hydrogen bond of 4.37 .

引用

页码：500 / 508

页数：9

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