Vibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure of tert-Butyl 3a-Chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate
Joint Authors
Binzet, Gün
Arslan, Hakan
Ilhan, Ilhan Ozer
Demircan, Aydin
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-13, 13 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-09-12
Country of Publication
Egypt
No. of Pages
13
Main Subjects
Abstract EN
The molecular structure, vibrational frequencies, and infrared intensities of the tert-butyl 3a-chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate were calculated by the HF and DFT (BLYP and B3LYP) methods using 6-31G(d) and 6-31G(d,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/6-31G(d,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.
American Psychological Association (APA)
Arslan, Hakan& Demircan, Aydin& Binzet, Gün& Ilhan, Ilhan Ozer. 2012. Vibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure of tert-Butyl 3a-Chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate. Journal of Chemistry،Vol. 2013, no. 2013, pp.1-13.
https://search.emarefa.net/detail/BIM-447517
Modern Language Association (MLA)
Arslan, Hakan…[et al.]. Vibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure of tert-Butyl 3a-Chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate. Journal of Chemistry No. 2013 (2013), pp.1-13.
https://search.emarefa.net/detail/BIM-447517
American Medical Association (AMA)
Arslan, Hakan& Demircan, Aydin& Binzet, Gün& Ilhan, Ilhan Ozer. Vibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure of tert-Butyl 3a-Chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate. Journal of Chemistry. 2012. Vol. 2013, no. 2013, pp.1-13.
https://search.emarefa.net/detail/BIM-447517
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-447517