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DFT studies on structures and stability of some keto-fructose analogues

Haghdadi, M; Amiri, R; Price, LS; (2009) DFT studies on structures and stability of some keto-fructose analogues. J MOL STRUC-THEOCHEM , 904 (1-3) 57 - 63. 10.1016/j.theochem.2009.02.029.

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Abstract

Ab initio and density functional theory methods have been applied to investigate the molecular structures and conformational stability of keto-fructose analogues, Molecular geometries were optimized using MP2 and B3LYP levels of theory, with 6-31G* and cc-pVDZ atomic basis sets, respectively. The geometries and energies of keto-fructose analogues are analyzed and compared.The calculations indicate both chair and twist-boat conformational minima, with the chair conformer being the global minimum for all studied compounds. Moreover, the presence of the heteroatom appeared to make changes in the structural parameters and relative energy of the conformers. Furthermore, the anomeric effect was investigated by the natural bond orbital method. The computational results of this study show that some of the conformers have a hyperconjugation system which can affect their stabilities. (c) 2009 Elsevier B.V. All rights reserved.

Type:Article
Title:DFT studies on structures and stability of some keto-fructose analogues
DOI:10.1016/j.theochem.2009.02.029
Keywords:Kero-fructose analogues, Geometrical parameters, Molecular structure, Density functional theory method, Ab initio method, CATALYTIC ASYMMETRIC EPOXIDATION, GENERATED IN-SITU, CHIRAL KETONES, ENANTIOSELECTIVE EPOXIDATION, UNFUNCTIONALIZED ALKENES, DIOXIRANES, OLEFINS, OXIDATIONS, CHEMISTRY, ACETONE
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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