Quantum chemical study of the isomerization of 24-methylenecycloartanol, a potential marker of olive oil refining
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2652-y |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2652-y | ||
| 245 | 0 | 0 | |a Quantum chemical study of the isomerization of 24-methylenecycloartanol, a potential marker of olive oil refining |h [Elektronische Daten] |c [Henry Wedler, Ryan Pemberton, Valère Lounnas, Gert Vriend, Dean Tantillo, Selina Wang] |
| 520 | 3 | |a 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. Graphical Abstract The results of density functional calculations on the mechanism of a rearrangement of a sterol proposed to occur during olive oil heating are described. These results indicate that this rearrangement can indeed occur at a fast rate under refining conditions, but will not occur at an appreciable rate under conditions for producing extra virgin olive oil. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Olive oil |2 nationallicence | |
| 690 | 7 | |a Carbocation |2 nationallicence | |
| 690 | 7 | |a Quantum chemistry |2 nationallicence | |
| 690 | 7 | |a Mechanism |2 nationallicence | |
| 700 | 1 | |a Wedler |D Henry |u Department of Chemistry, University of California-Davis, 95616, Davis, CA, USA |4 aut | |
| 700 | 1 | |a Pemberton |D Ryan |u Department of Chemistry, University of California-Davis, 95616, Davis, CA, USA |4 aut | |
| 700 | 1 | |a Lounnas |D Valère |u CMBI Radboudumc, Geert Grooteplein 26-28, 6525 GA, Nijmegen, The Netherlands |4 aut | |
| 700 | 1 | |a Vriend |D Gert |u CMBI Radboudumc, Geert Grooteplein 26-28, 6525 GA, Nijmegen, The Netherlands |4 aut | |
| 700 | 1 | |a Tantillo |D Dean |u Department of Chemistry, University of California-Davis, 95616, Davis, CA, USA |4 aut | |
| 700 | 1 | |a Wang |D Selina |u UC Davis Olive Center, University of California-Davis, 95616, Davis, CA, USA |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/5(2015-05-01), 1-4 |x 1610-2940 |q 21:5<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2652-y |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2652-y |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wedler |D Henry |u Department of Chemistry, University of California-Davis, 95616, Davis, CA, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Pemberton |D Ryan |u Department of Chemistry, University of California-Davis, 95616, Davis, CA, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Lounnas |D Valère |u CMBI Radboudumc, Geert Grooteplein 26-28, 6525 GA, Nijmegen, The Netherlands |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Vriend |D Gert |u CMBI Radboudumc, Geert Grooteplein 26-28, 6525 GA, Nijmegen, The Netherlands |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Tantillo |D Dean |u Department of Chemistry, University of California-Davis, 95616, Davis, CA, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wang |D Selina |u UC Davis Olive Center, University of California-Davis, 95616, Davis, CA, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/5(2015-05-01), 1-4 |x 1610-2940 |q 21:5<1 |1 2015 |2 21 |o 894 | ||