E. Taşal, İ. Sıdır, Yadigar Gülseven
Apr 17, 2009
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27
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Journal
Journal of Molecular Structure
Abstract
Abstract The molecular structure, vibrational frequencies and infrared intensities of 3-(piperidine-1-yl-methyl)-1,3-benzoxazol-2(3H)-one (abbreviated as 3-PB) molecule in the ground state were determined by HF and DFT methods using 6-31G(d,p) basis set. The FT-IR spectra have been measured for the title compound in the solid state. Five different stable conformers for the title compound were observed. The most stable conformers was found to have α = −65 and β = −91 with α and β being C 13 N 31 C 8 N 30 and C 1 N 30 C 8 N 31 dihedral angles, respectively. The comparison of the theoretical and experimental data of geometries of the title compound has revealed that the X-ray parameters are consistent with theoretical data for the most stable conformer. The calculated vibrational data have also been found in good agreement with the experimental results.