Akademik Veri Yönetim Sistemi
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.72, sa.3, ss.561-571, 2009 (SCI-Expanded, Scopus)
N-(2,2-Diphenylacetyl)-N'-(naphthalen-1yl)-thiourea (PANT) has been synthesized and characterized by elemental analysis, IR spectroscopy and H-1 NMR spectroscopy. The crystal and molecular structure of the title compound has been determined from single crystal X-ray diffraction data. It crystallizes in the tri-clinic space group, P-1,Z=2 with a = 10.284(2) angstrom, c = 11.305 (2)angstrom, alpha=64.92(3), beta = 89.88(3), gamma = 62.99(3) V= 983.7(3) angstrom(3) and D-calc = 1.339 Mg/m(3). The molecular structure, vibrational frequencies and infrared intensities of PANT were calculated by the Hartree-Fock and density functional theory methods (BLYP and BRYP) using the 6-31G* basis set. The calculated geometric parameters were compared to the corresponding X-ray structure of the title compound. We obtained 22 stable conformers for the title compound: however Conformer I is approximately 9.53 kcal/mol more stable than Conformer 22. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of Conformer 17. The harmonic vibrations computed for this compound by the B3LYP/6-31G* method are in good agreement with the observed IR spectral data. Theoretical vibrational spectra of the title compound were interpreted by means of PEDS using the VEDA 4 program. A general better performance of the investigated methods was calculated by PAVF 1.0 program. (c) 2008 Elsevier B.V. All rights reserved.