Natural bond orbital analysis and vibrational spectroscopic studies of 2-furoic acid using density functional theory

作者：Magdaline J Daisy; Chithambarathanu T^*

来源：Indian Journal of Pure & Applied Physics, 2012, 50(1): 7-13.

• Natural bond orbital
• Vibrational spectroscopy
• Density functional theory

The molecular structure and vibrational spectra of 2-furoic acid have been calculated with the help of B3LYP density functional theory (DFT) using 6-31++G* as basis set. The solid phase FTIR and FT-Raman spectra of 2-furoic acid have been recorded in the range 4000-400 and 3500-50 cm(-1), respectively. On the basis of B3LYP calculations, the normal coordinate analysis have been performed to assign the vibrational fundamental frequencies according to potential energy distribution. The over estimation of the calculated wave numbers has been corrected by the aid of scaled quantum mechanical force field methodology. The computational frequencies are found to be in good agreement with the observed results. The stability of the molecule was analyzed using NBO analysis.

• 出版日期2012-1