Ab Initio Study of Structures and Binding Energies for Anion—Water Complexes

Jiali Gao; Debra S. Garner; William L. Jorgensen

doi:10.1021/ja00276a016

Ab Initio Study of Structures and Binding Energies for Anion—Water Complexes

Jiali Gao, Debra S. Garner, William L. Jorgensen

Chemistry (Twin Cities)

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152 Scopus citations

Abstract

Results of ab initio molecular orbital calculations are reported for complexes of eleven anions with a water molecule. Optimized geometries obtained with the 6-31G(d) basis set were used in calculations including diffuse functions and the correlation energy. The present structural and energetic results complement and extend experimental studies of gas-phase acidities and single-molecule hydration energies. Trends for the hydrogen bonding are also elucidated.

Original language	English (US)
Pages (from-to)	4784-4790
Number of pages	7
Journal	Journal of the American Chemical Society
Volume	108
Issue number	16
DOIs	https://doi.org/10.1021/ja00276a016
State	Published - 1986

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title = "Ab Initio Study of Structures and Binding Energies for Anion—Water Complexes",

abstract = "Results of ab initio molecular orbital calculations are reported for complexes of eleven anions with a water molecule. Optimized geometries obtained with the 6-31G(d) basis set were used in calculations including diffuse functions and the correlation energy. The present structural and energetic results complement and extend experimental studies of gas-phase acidities and single-molecule hydration energies. Trends for the hydrogen bonding are also elucidated.",

author = "Jiali Gao and Garner, {Debra S.} and Jorgensen, {William L.}",

year = "1986",

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AU - Gao, Jiali

AU - Garner, Debra S.

AU - Jorgensen, William L.

PY - 1986

Y1 - 1986

N2 - Results of ab initio molecular orbital calculations are reported for complexes of eleven anions with a water molecule. Optimized geometries obtained with the 6-31G(d) basis set were used in calculations including diffuse functions and the correlation energy. The present structural and energetic results complement and extend experimental studies of gas-phase acidities and single-molecule hydration energies. Trends for the hydrogen bonding are also elucidated.

AB - Results of ab initio molecular orbital calculations are reported for complexes of eleven anions with a water molecule. Optimized geometries obtained with the 6-31G(d) basis set were used in calculations including diffuse functions and the correlation energy. The present structural and energetic results complement and extend experimental studies of gas-phase acidities and single-molecule hydration energies. Trends for the hydrogen bonding are also elucidated.

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ER -

Ab Initio Study of Structures and Binding Energies for Anion—Water Complexes

Abstract

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