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Ab initio studies of RO− … HOR′ complexes. Solvent effects on the relative acidities of water and methanol

✍ Scribed by William L. Jorgensen; Mustafa Ibrahim

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
378 KB
Volume
2
Category
Article
ISSN
0192-8651

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✦ Synopsis

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; however, the 6‐31G* basis set is superior for computing dissociation energies. Further extension to the 6‐31G** level provides little change. The dissociation energies for the complexes range from 25 to 37 kcal/mole with hydroxide ion and methanol acting as the strongest base and acid. The difference in gas phase acidities of water and methanol is halved by the introduction of one solvent molecule.

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