Y. Zhdanov, V. Minkin, R. M. Minjaev
Aug 1, 1973
Abstract Calculations of the electronic distribution in α- and β- D -glucopyranose, β- D -arabinopyranose, and 2-deoxy-β- D -erythro-pentopyranose, as well as in the enediol form of D -erythro-pentulose and its dianion, have been performed by the CNDO/2 method, taking into account the exact geometry of the molecules. The results obtained are discussed in relation to the anomeric effect, dipole moment, ionization constants, and reactivity of the various sugars. The dipole moment of methyl α- D -glucopyranoside was also determined.