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Theoretical Study on Cooperativity Effects between Anion–π and Halogen-Bonding Interactions

✍ Scribed by Carolina Estarellas; Prof. Antonio Frontera; Dr. David Quiñonero; Prof. Dr. Pere M. Deyà

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
626 KB
Volume
12
Category
Article
ISSN
1439-4235

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A theoretical approach to substituent ef
A theoretical approach to substituent effects. Interactions between directly bonded groups in the neutrals XNH2, XOH, and XF and the anions XNH− and XO−
✍ Alan L. Hinde; Addy Pross; Leo Radom 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 808 KB

## Abstract __Ab initio__ molecular orbital calculations have been carried out for the neutrals XNH~2~, XOH, and XF and the anions XNH^−^ and XO^−^ with substituents X = Li, BeH, BH~2~, CH~3~, NH~2~, OH, and F. All structures have been fully optimized with the 4‐31G basis set which is found to