Events The 4th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session a. General Organic Synthesis of the event The 4th International Electronic Conference on Synthetic Organic Chemistry

Published date

11 Sep, 2000

Citation

Gytis Vektaris, Arvydas Juodviršis, Aušra Vektarienė, Substitution Effects on Reactivity of N-Acyl- 2-amino-2-desoxigliukopyranoses. Quantum Chemical Study, in Proceedings of The 4th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2000, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-4-01826

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

Aušra Vektarienė ¹

Arvydas Juodviršis ¹

Gytis Vektaris 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

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