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Theoretical Study of Inversion and Topomerization Processes of Substituted Cyclohexanes: The Relevance of the Energy 3D Hypersurface

✍ Scribed by María del Carmen Fernández-Alonso; Javier Cañada; Jesús Jiménez-Barbero; Gabriel Cuevas

Book ID
102809382
Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
628 KB
Volume
6
Category
Article
ISSN
1439-4235

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📜 SIMILAR VOLUMES

A Theoretical study of the structure and
A Theoretical study of the structure and inversion barrier of PLi3
✍ Dennis S. Marynick 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 251 KB

The structure and inversIon bamer of PL13 has been studied using ab uutlo SCI-CI calculations The Inversion potential is very flat, showmg a mirumum at a bond angle of = 102" and a bamer of =2 2 kcal/mole. The effects of basis set on the calculated bamer are dscussed. \* Ref. [l] includes references