The spectroscopic (FTIR, FT-Raman, NMR and UV), first-order hyperpolarizability and HOMO-LUMO analysis of methylboronic acid

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• 作者：Usha Rani^a ; M. Karabacak^b ; O. Tanr谋verdi^b ; M. Kurt^c ; N. Sundaraganesan^d ; ^{sundaraganesan_n2003@yahoo.co.in}
• 关键词：TD-DFT ; Vibrational spectra ; PES scan analysis ; First order hyperpolarizability ; Mulliken charges ; Methylboronic acid
• 刊名：Spectrochimica Acta Part A ; Molecular and Biomolecular Spectroscopy
• 出版年：2012
• 期刊代码：99_13861425
• 类别：ch
• 出版时间：15 June, 2012
• 卷：92
• 期：Complete
• 页码：67-77
• 文件大小：1187 K

摘要

The solid phase FTIR and FT-Raman spectra of methylboronic acid (MBA) have been recorded in the regions 400-4000 and 50-4000 cm^鈭?, respectively. The spectra were interpreted interms of fundamentals modes, combination and overtone bands. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (B3LYP) and HF method with 6-311++G(d,p) as basis set. The vibrational frequencies were calculated for most stable conformer and were compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. The infrared and Raman spectra were also predicted from the calculated intensities. ¹H and ¹³C NMR spectra were recorded and ¹H and ¹³C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. UV-visible spectrum of the compound was recorded in the region 200-400 nm and the electronic properties HOMO and LUMO energies were calculated by time-dependent TD-DFT approach. Mulliken charges of the MBA molecule was also calculated and interpreted. The geometric parameters, energies, harmonic vibrational frequencies, IR intensities, Raman intensities and absorption wavelengths were compared with the available experimental data of the molecule.