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

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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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 (CC BY 3.0).

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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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