FT-IR, FT-Raman, UV, NMR spectra, molecular structure, ESP, NBO and HOMO-LUMO investigation of 2-methylpyridine 1-oxide: A combined experimental and DFT study

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• 作者：D. Shoba ; S. Peri ; i ; S. Boomadevi ; S. Ramalingam ; E. Fereyduni
• 关键词：2-Methylpyridine 1-oxide ; Vibrational assignment ; UV ; NMR ; NBO ; DFT
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：24 January, 2014
• 年：2014
• 卷：118
• 期：Complete
• 页码：438-447
• 全文大小：931 K

文摘

In this paper, the equilibrium geometry, bonding features, vibrational frequencies, ¹H and ¹³C chemical shift values, molecular electrostatic potential maps, HOMO-LUMO energies and several thermodynamic parameters of title compound in the ground state have been calculated by using the density functional method with 6-31G(d,p) and 6-311G(d,p) basis sets. A detailed interpretation of the infrared and Raman spectra of 2-methylpyridine 1-oxide was reported. Furthermore, natural bond orbitals were performed in this work. The theoretical results showed an excellent agreement with the experimental values.