Kotena, Zahrabatoul Mosapour; Fattahi, Alireza published the artcile< Computational insight into networking H-bonds in open and cyclic forms of glucose>, Reference of 492-62-6, the main research area is glucose open cyclic form hydrogen bond acidity stabilization energy.
We have studied the intramol. H-bonds existing in cyclic and open forms of glucose using B3LYP/6-311++G(d,p) level, AIM, and NBO methods. The theor. results indicated that based on acidity values, (ΔHacid), glucose in the open form is more acidic than cyclic form. The acidity values for open and cyclic glucose (332 and 338 kcal/mol) exhibit significantly lower values (i.e., stronger acid) than the reported acidity values for α-/ss-anomers of D-glucopyranose and simple alcs. Because their conjugate bases are more stabilized through trifurcated and bifurcated intramol. H-bonds. AIM anal. showed normal H-bonds in the conjugate bases of open glucose (O-Glc), bifurcated, and normal H-bonds in the conjugate base of cyclic glucose. In the conjugate base of glucose, the O-H···O bonds are categorized as mostly electrostatic and strong, whereas multiple interactions including C-H···O, C-H···H-C (dihydrogen bonding), C-H···C-H, and C=O···H are categorized as weak H-bonds. The NBO results confirm that the O-H···O intramol. H-bonds should be the strongest among all H-bonds existing within glucose.
Journal of Physical Organic Chemistry published new progress about Acidity. 492-62-6 belongs to class alcohols-buliding-blocks, and the molecular formula is C6H12O6, Reference of 492-62-6.
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