Next Article in Journal
Synthesis and Characterization of Molecularly Imprinted Polymers for Phenoxyacetic Acids
Previous Article in Journal
A Study on Physical and Chemical Properties of Cellulose Paper Immersed in Various Solvent Mixtures
Article Menu

Export Article

Open AccessArticle
Int. J. Mol. Sci. 2008, 9(1), 89-97; doi:10.3390/ijms9010089

Germacrene D Cyclization: An Ab Initio Investigation

Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA
Received: 17 December 2007 / Accepted: 23 January 2008 / Published: 25 January 2008
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)

Abstract

Essential oils that contain large concentrations of germacrene D are typically accompanied by cadinane sesquiterpenoids. The acid-catalyzed cyclization of germacrene D to give cadinane and selinane sesquiterpenes has been computationally investigated using both density functional (B3LYP/6-31G*) and post Hartree-Fock (MP2/6-31G**) ab initio methods. The calculated energies are in general agreement with experimentally observed product distributions, both from acid-catalyzed cyclizations as well as distribution of the compounds in essential oils. View Full-Text
Keywords: germacrene D; cadinene; muurolene; amorphene; selinene; density functional theory; ab initio molecular orbital theory. germacrene D; cadinene; muurolene; amorphene; selinene; density functional theory; ab initio molecular orbital theory.
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

Setzer, W.N. Germacrene D Cyclization: An Ab Initio Investigation. Int. J. Mol. Sci. 2008, 9, 89-97.

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