NMR, UV, FT-IR, FT-Raman spectra and molecular structure (monomeric and dimeric structures) investigation of nicotinic acid N-oxide: A combined experimental and theoretical study

化学 密度泛函理论 构象异构 拉曼光谱 基准集 化学位移 轨道能级差 分子 质子核磁共振 吸收光谱法 谱线 自然键轨道 计算化学 物理化学 分析化学(期刊) 立体化学 有机化学 物理 量子力学 天文 光学
作者
Ahmet Ataç,M. Karabacak,Caglar Karaca,Etem Kose
出处
期刊:Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [Elsevier BV]
卷期号:85 (1): 145-154 被引量:57
标识
DOI:10.1016/j.saa.2011.09.048
摘要

In this work, the experimental and theoretical UV, NMR, and vibrational features of nicotinic acid N-oxide (abbreviated as NANO, C6H5NO3) were studied. The ultraviolet (UV) absorption spectrum of studied compound that dissolved in water was examined in the range of 200–800 nm. FT-IR and FT-Raman spectra in solid state were observed in the region 4000–400 cm−1 and 3500–50 cm−1, respectively. The 1H and 13C NMR spectra in DMSO were recorded. The geometrical parameters, energies and the spectroscopic properties of NANO were obtained for all four conformers from density functional theory (DFT) B3LYP/6-311++G(d,p) basis set calculations. There are four conformers, Cn, n = 1–4 for this molecule. The computational results identified the most stable conformer of title molecule as the C1 form. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. 13C and 1H nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, absorption wavelengths, HOMO and LUMO energies, were performed by CIS approach. Finally the calculation results were applied to simulate infrared, Raman, and UV spectra of the title compound which show good agreement with observed spectra.
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