Journal Title
Title of Journal: Struct Chem
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Abbravation: Structural Chemistry
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Authors: Frank A Momany Udo Schnupf J L Willett Wayne B Bosma
Publish Date: 2007/06/05
Volume: 18, Issue: 5, Pages: 611-632
Abstract
The result of DFT geometry optimization of 68 unique αmaltose conformers at the B3LYP/6311++G level of theory is described Particular attention is paid to the hydroxyl group rotational positions and their influence on the glycosidic bond dihedral angles The orientation of lone pair electrons across the bridging hydrogen bonds are implicated in directing the glycosidic dihedral angles with for example conformers gggg and gtgt having different minimum energy conformations for the clockwise c and the reverse clockwise r forms Conformers tggg ggtg tgtg gtgg and gggt were studied to understand the intermediate glycosidic bond conformations The conformation tgggc was found to be the lowest energy structure When the hydroxyl groups on each glucose residue were made to point in opposite directions ie c/r and r/c the optimized structures were found to have high relative energies Several optimized ‘kink’ structures were found around phi rm H ψH ∼−40° −40° the lowest relative energy conformation being ∼3 kcal/mol “Kink” conformations are observed in crystalline CA10 and CA14mers Bandflip conformations also observed in Xray structures of CA26 fragments were studied with the lowest energy αmaltose conformations ∼40 kcal/mol above the global energy minimum Several trends in geometry resulting from hydroxyl rotamer directions are describedNames are necessary to report factually on available data however the USDA neither guarantees nor warrants the standard of the product and the use of the name by USDA implies no approval of the product to the exclusion of others that may also be suitable
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