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Substitution Effects on Reactivity of N-Acyl- 2-amino-2-desoxigliukopyranoses. Quantum Chemical Study
* 1 , 1 , * 2
1  Institute of Biochemistry, Mokslininkų 12, 2600 Vilnius, Lithuania
2  Institute of Theoretical Physics and Astronomy, A. Goštauto 12, 2600 Vilnius, Lithuania

Abstract: Quantum mechanical calculations were carried out to study the molecular geometry and electronic structure of 2-amino-2-desoxigliukopyranose (AG) and N-acetyl-, N-ethanoyl-, series of N-phthalimidealkanoyl-AG . The total charge density, electrostatic potential, spatial distribution and positions of HOMO and LUMO of N-acyl-AGs with respect to their substitutes yield information on the reactivity of the molecules.
Keywords: n/a