Quantum chemical study of the isomerization of 24-methylenecycloartanol, a potential marker of olive oil refining

Henry B Wedler, Ryan P Pemberton, Val`ere Lounnas, Gert Vriend, Dean J Tantillo, Selina C Wang: Quantum chemical study of the isomerization of 24-methylenecycloartanol, a potential marker of olive oil refining. In: Journal of Molecular Modeling, 21 (5), pp. 111, 2015, ISSN: 0948-5023.

Abstract

Quantum chemical calculations on the isomerization of 24-methylenecycloartanol are described. An energetically viable mechanism, with a rate-determining protonation step, is proposed. This rearrangement may find applicability in tests for determining if an olive oil has been refined.

BibTeX (Download)

@article{Wedler2015c,
title = {Quantum chemical study of the isomerization of 24-methylenecycloartanol, a potential marker of olive oil refining},
author = {Henry B Wedler and Ryan P Pemberton and Val{`e}re Lounnas and Gert Vriend and Dean J Tantillo and Selina C Wang},
url = {https://doi.org/10.1007/s00894-015-2652-y},
doi = {10.1007/s00894-015-2652-y},
issn = {0948-5023},
year  = {2015},
date = {2015-04-10},
journal = {Journal of Molecular Modeling},
volume = {21},
number = {5},
pages = {111},
abstract = {Quantum chemical calculations on the isomerization of 24-methylenecycloartanol are described. An energetically viable mechanism, with a rate-determining protonation step, is proposed. This rearrangement may find applicability in tests for determining if an olive oil has been refined.},
keywords = {carbocation, mechanism, olive oil, quantum chemistry},
pubstate = {published},
tppubtype = {article}
}

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