Substitution Effects on Reactivity of N-Acyl-2-amino-2-desoxyglucopyranoses. Quantum Chemical Study

[摘要] Quantum mechanical calculations were carried out to study the molecular geometry and electronic structure of 2-amino-2-desoxyglucopyranose (AG) and the Nacetyl-, N-ethanoyl-, series of N-phthalimidoalkanoyl-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.

[关键词] N-Acyl-2-amino-2-desoxyglucopyranoses;quantum chemistry;reactivity