Substitution Effects on Reactivity of N-Acyl-2-amino-2-desoxyglucopyranoses. Quantum Chemical StudyReportar como inadecuado


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


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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.



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. View Full-Text

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





Autor: Aušra Vektariene 1,* , Arvydas Juodviršis 1 and Gytis Vektaris 2

Fuente: http://mdpi.com/



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