دورية أكاديمية
Modeling of Solvolysis Reaction Mechanism for Cation-Olefin Cyclizations
| العنوان: | Modeling of Solvolysis Reaction Mechanism for Cation-Olefin Cyclizations |
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| المؤلفون: | Guillaume Bollot, Céline C.J. Fouillet, Jiri Mareda |
| المصدر: | CHIMIA, Vol 59, Iss 3 (2005) |
| بيانات النشر: | Swiss Chemical Society, 2005. |
| سنة النشر: | 2005 |
| المجموعة: | LCC:Chemistry |
| مصطلحات موضوعية: | Ab initio, Carbocations, Cation-olefin cyclizations, Molecular modeling, Solvent effects, Chemistry, QD1-999 |
| الوصف: | We report on a computational study of cation-olefin cyclization mechanism under solvolytic conditions. The combined explicit-continuum solvent model aimed at providing a complete estimate of media effects is used to investigate the nature, stability, and conformational behavior of cationic species involved in the reaction. The comparison between the explicit-continuum and leaving group models is also provided. Our study of reactionpath ways shows that protonated cyclopropane is the key intermediate on the potential energy surface of cation-olefin cyclizations. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | German English French |
| تدمد: | 0009-4293 2673-2424 |
| Relation: | https://chimia.ch/chimia/article/view/3955; https://doaj.org/toc/0009-4293; https://doaj.org/toc/2673-2424 |
| DOI: | 10.2533/000942905777676740 |
| URL الوصول: | https://doaj.org/article/5b6fdb578f0b4e78b9475ab01cc875ca |
| رقم الأكسشن: | edsdoj.5b6fdb578f0b4e78b9475ab01cc875ca |
| قاعدة البيانات: | Directory of Open Access Journals |
| تدمد: | 00094293 26732424 |
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| DOI: | 10.2533/000942905777676740 |