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• Juodviršis, A
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Molecules 2000, 5(12), 1399-1407; doi:10.3390/51201399

Article

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

Aušra Vektariene^1,* , Arvydas Juodviršis¹  and Gytis Vektaris²

¹ Institute of Biochemistry, Mokslininku 12, 2600 Vilnius, Lithuania ² Institute of Theoretical Physics and Astronomy, A. Goštauto 12, 2600 Vilnius, Lithuania

* Author to whom correspondence should be addressed.

Received: 22 November 2000 / Accepted: 28 November 2000 / Published: 21 December 2000

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Abstract: 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.

Keywords: N-Acyl-2-amino-2-desoxyglucopyranoses; quantum chemistry; reactivity

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