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

TAŞAL E., Sidir I., Gulseven Y., Ogretir C., ÖNKOL T.

JOURNAL OF MOLECULAR STRUCTURE, vol.923, pp.141-152, 2009 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 923
  • Publication Date: 2009
  • Doi Number: 10.1016/j.molstruc.2009.02.017
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.141-152
  • Keywords: HE, DFT, FT-IR, Molecular conformation, Benzoxazole, Piperidine, AB-INITIO CALCULATIONS, N-METHYLPIPERIDINE BETAINE, CONFORMATIONAL-ANALYSIS, CRYSTAL-STRUCTURE, INFRARED-SPECTRA, X-RAY, PIPERIDINE, DERIVATIVES, FREQUENCIES, COMPLEXES
  • Eskisehir Osmangazi University Affiliated: Yes

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 alpha = -65 and beta = -91 with alpha and beta 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. (c) 2009 Elsevier B.V. All rights reserved.