Next Article in Journal
A Fragment-Based Scoring Function to Re-rank ATP Docking Results
Previous Article in Journal
Threading Cyclodextrins in Chloroform: A [2]Pseudorotaxane
Article Menu

Export Article

Open AccessArticle
Int. J. Mol. Sci. 2007, 8(11), 1064-1082; doi:10.3390/i8111064

The Molecular Structure and Vibrational Spectrum of 6-bromo-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene

1
Department of Chemistry, Faculty of Arts and Science, Mersin University, 33343-Mersin, Turkey
2
Department of Chemistry, Faculty of Arts and Science, Niğde University, 51100-Niğde, Turkey
*
Author to whom correspondence should be addressed.
Received: 6 September 2007 / Revised: 15 September 2007 / Accepted: 19 September 2007 / Published: 29 October 2007
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
View Full-Text   |   Download PDF [395 KB, uploaded 19 June 2014]   |  

Abstract

Geometric parameters and FT-IR spectrum of 6-bromo-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene were computed by the HF, B3LYP, B3PW91 andmPW1PW91 methods in conjunction with the 6-31G(d,p) basis set. The calculated IRspectra are in a good agreement with the observed FT-IR spectrum. A general betterperformance of B3LYP, B3PW91 and mPW1PW91 versus HF was quantitativelycharacterized by using PAVF 1.0 program. Optimal uniform scaling factors calculated forthe title compound are 0.8952, 0.9552, 0.9520 and 0.9456 for HF, B3LYP, B3PW91 andMPW1PW91 methods, respectively.
Keywords: Diels-Alder reactions; Intramolecular Cycloaddition; Ab initio calculations; Density functional calculations; IR spectroscopy Diels-Alder reactions; Intramolecular Cycloaddition; Ab initio calculations; Density functional calculations; IR spectroscopy
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Arslan, H.; Demircan, A. The Molecular Structure and Vibrational Spectrum of 6-bromo-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene. Int. J. Mol. Sci. 2007, 8, 1064-1082.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top