MP2 and Density Functional Studies of Hydrogen Bonding in Model Trioses:  d-(+)-Glyceraldehyde and Dihydroxyacetone

Among the conformers of the title compounds, all stable structures found reveal hydrogen bonding to an sp2 oxygen atom in five- or six-membered rings and usually cooperative effects. Nonlocal density functional calculations using different functionals prove the applicability of DFT to study geometri...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1997-02, Vol.101 (8), p.1542-1548
Main Authors: Lozynski, Marek, Rusinska-Roszak, Danuta, Mack, Hans-Georg
Format: Article
Language:English
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Summary:Among the conformers of the title compounds, all stable structures found reveal hydrogen bonding to an sp2 oxygen atom in five- or six-membered rings and usually cooperative effects. Nonlocal density functional calculations using different functionals prove the applicability of DFT to study geometries of systems containing intramolecular hydrogen bonds. The hydrogen bond parameters obtained applying the B3LYP approximation exhibit perfect agreement with those calculated at the MP2 level. The local gradient correction does not provide encouraging results.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp962311v