Structure, vibrational spectra and DFT characterization of the intra- and inter-molecular interactions in 2-hydroxy-5-methylpyridine-3-carboxylic acid - Normal modes of the eight-membered HB ring

详细信息    查看全文

• 作者：P. Godlewska ; J. Ja艅czak ; E. Kucharska ; J. Hanuza ; J. Lorenc ; J. Michalski ; L. Dymi艅ska ; Z. W臋gli艅ski
• 关键词：Vibrational spectra ; DFT ; HB ring ; X-ray ; Hydrogen bridge ; Dimer
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：24 February, 2014
• 年：2014
• 卷：120
• 期：Complete
• 页码：304-313
• 全文大小：965 K

文摘

Fourier transform IR and Raman spectra, XRD studies and DFT quantum chemical calculations have been used to characterize the structural and vibrational properties of 2-hydroxy-5-methylpyridine-3-carboxylic acid. In the unit-cell of this compound two molecules related by the inversion center interact via OH鈰疦 hydrogen bonds. The double hydrogen bridge system is spaced parallel to the (1 0 2) crystallographic plane forming eight-membered arrangement characteristic for pyridine derivatives. The six-membered ring is the second characteristic unit formed via the intramolecular OH鈰疧 hydrogen bond. The geometry optimization of the monomer and dimer have been performed applying the Gaussian03 program package. All calculations were performed in the B3LYP/6-31G(d,p) basis set using the XRD data as input parameters. The relation between the molecular and crystal structures has been discussed in terms of the hydrogen bonds formed in the unit cell. The vibrations of the dimer have been discussed in terms of the resonance inside the system built of five rings coupled via hydrogen bonds.