Structural and spectral studies on 3-(6-benzoyl-5-chloro-2-benzoxazolinon-3-yl) propanoic acid

Autor:	Oztekin Algul, Yasemin Dündar, Hakan Arslan
Rok vydání:	2007
Předmět:	Harmonic vibration Infrared Molecular physics Potential energy chemistry.chemical_compound Molecular geometry Propanoic acid chemistry Computational chemistry Physics::Chemical Physics Ground state Spectroscopy Basis set Vibrational spectra
Zdroj:	Vibrational Spectroscopy. 44:248-255
ISSN:	0924-2031
Popis:	The molecular geometry and vibrational frequencies of the 3-(6-benzoyl-5-chloro-2-benzoxazolinon-3-yl) propanoic acid in the ground state has been calculated using the Hartree-Fock and density functional using Becke's three-parameter hybrid method with the Lee, Yang, and Parr correlation functional (B3LYP) methods with 6-31G(d) basis set. The theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using VEDA 4 program. The calculated geometrical parameters and harmonic vibrations are in a very good agreement with experimental data. With the aid of this modem technique we were able to complete the assignment of the vibrational spectra of the title compound. (C) 2006 Elsevier B.V. All rights reserved.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b047b861d76e3b6614b53d692b233a0 https://doi.org/10.1016/j.vibspec.2006.12.003 Zobrazit plný text záznamu Full Text from ScienceDirect