| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394680 | Computational and Theoretical Chemistry | 2012 | 17 Pages |
Abstract
⺠Consistent with the valence buffer effect, no 5-coordinate zinc complexes are observed. ⺠Due to the anionic nature of the hydroxide ligands, atypical 3-coordinate zinc complexes are observed. ⺠B3LYP/6-311+G(d,p) and M05-2X/B2 structures yield nearly identical binding affinities. ⺠The LanL2DZ basis set overemphasizes conventional and unconventional hydrogen bonding.
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Authors
Collin M. Mayhan, Tamas J. Szabo, John E. Adams, Carol A. Deakyne,