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Ab initio study of solvent effects on reactant–modifier complexes in enantioselective hydrogenation

✍ Scribed by A. Taskinen; E. Toukoniitty; V. Nieminen; D. Yu. Murzin; M. Hotokka

Book ID
108081015
Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
254 KB
Volume
100
Category
Article
ISSN
0920-5861

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Ab initio studies of RO− … HOR′ complexe
Ab initio studies of RO− … HOR′ complexes. Solvent effects on the relative acidities of water and methanol
✍ William L. Jorgensen; Mustafa Ibrahim 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 378 KB

## Abstract __Ab initio__ molecular orbital calculations are reported for complexes of hydroxide and methoxide anions with water and methanol. The basis set dependence of the results is carefully considered for HO^−^ ⃛ H~2~O. 4‐31G and 6‐31G\* calculations yield similar geometrical predictions; how