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The Cation Complexation Model Predicts the Experimental π-Facial Selectivity of 2-ax- and 2-eq-Substituted Cyclohexanones. A Detailed Ab Initio MO Investigation

✍ Scribed by Veejendra K. Yadav; Duraiswamy A. Jeyaraj; Rengarajan Balamurugan

Book ID
108370945
Publisher
Elsevier Science
Year
2000
Tongue
French
Weight
141 KB
Volume
56
Category
Article
ISSN
0040-4020

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ChemInform Abstract: The Cation Complexa
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✍ Veejendra K. Yadav; Duraiswamy A. Jeyaraj; Rengarajan Balamurugan 📂 Article 📅 2000 🏛 John Wiley and Sons ⚖ 27 KB 👁 1 views

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The directional changes in torsion angle
The directional changes in torsion angles alone after complexation of the carbonyl oxygen with a prototypical cation such as H+ predict the facial selectivity of substituted cyclohexanones. An ab initio investigation
✍ Duraiswamy A. Jeyaraj; Arpita Yadav; Veejendra K. Yadav 📂 Article 📅 1997 🏛 Elsevier Science 🌐 French ⚖ 258 KB

H + was taken as a prototypical cation for complexation with the carbonyl oxygen of 3-oxa-, 3,5-dioxa-, and 3-thiacyclohexanones. The geometries of the complexes were fully optimized using ab initio MO calculations with 6-31G basis set. The complexation desymmetrizes the molecular geometry further t