Vibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure of tert-Butyl 3a-Chloroperhydro-2,6a-epoxyoxirenoeisoindole-5-carboxylateReportar como inadecuado




Vibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure of tert-Butyl 3a-Chloroperhydro-2,6a-epoxyoxirenoeisoindole-5-carboxylate - Descarga este documento en PDF. Documentación en PDF para descargar gratis. Disponible también para leer online.

Journal of Chemistry - Volume 2013 2013, Article ID 124659, 13 pages -

Research Article

Department of Chemistry, Faculty of Arts and Science, Mersin University, 33343 Mersin, Turkey

Department of Chemistry, Faculty of Arts and Science, University of Nigde, 51100 Nigde, Turkey

Department of Chemistry, Faculty of Education, Mersin University, 33343 Mersin, Turkey

Department of Chemistry, Faculty of Science, Erciyes University, 38100 Kayseri, Turkey

Received 26 May 2012; Revised 17 June 2012; Accepted 21 June 2012

Academic Editor: Cherumuttathu H. Suresh

Copyright © 2013 Hakan Arslan et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The molecular structure, vibrational frequencies, and infrared intensities of the tert-butyl 3a-chloroperhydro-2,6a-epoxyoxirenoeisoindole-5-carboxylate were calculated by the HF and DFT BLYP and B3LYP methods using 6-31Gd and 6-31Gd,p basis sets. The FT infrared spectrum of the solid sample was measured under standard condition. We obtained two stable conformers for the title compound; however Conformer 1 is approximately 0.2 kcal-mol more stable than the Conformer 2. 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 2. Comparison of the observed fundamental vibrational frequencies of the title molecule and calculated results by HF and DFT methods indicates that B3LYP is superior for molecular vibrational problems. The harmonic vibrations computed by the B3LYP-6-31Gd,p method are in a good agreement with the observed IR spectral data. Theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions PEDs using VEDA 4 program.





Autor: Hakan Arslan, Aydin Demircan, Gun Binzet, and Ilhan Ozer Ilhan

Fuente: https://www.hindawi.com/



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