Vibrational spectra and molecular structure of 3-(piperidine-1-yl-methyl)-1,3-benzoxazol-2(3H)-one molecule by density functional theory and Hartree-Fock calculations

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 C13N31C8N30 and C1N30C8N31 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.