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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

1,* , 1 and 2
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 N-Acyl-2-amino-2-desoxyglucopyranoses; quantum chemistry; reactivity
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Vektariene, A.; Juodviršis, A.; Vektaris, G. Substitution Effects on Reactivity of N-Acyl-2-amino-2-desoxyglucopyranoses. Quantum Chemical Study. Molecules 2000, 5, 1399-1407.

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