substitution effects on reactivity of n-acyl-2-amino-2-desoxyglucopyranoses. quantum chemical study替换n-acyl-2-amino-2-desoxyglucopyranoses对反应性的影响。.pdfVIP

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substitution effects on reactivity of n-acyl-2-amino-2-desoxyglucopyranoses. quantum chemical study替换n-acyl-2-amino-2-desoxyglucopyranoses对反应性的影响。.pdf

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Molecules 2000, 5, 1399-1407 molecules ISSN 1420-3049 Substitution Effects on Reactivity of N-Acyl-2-amino-2-desoxy- glucopyranoses. Quantum Chemical Study† Aušra Vektariene1,*, Arvydas Juodviršis 1 and Gytis Vektaris 2 1 Institute of Biochemistry, Mokslininku 12, 2600 Vilnius, Lithuania. Telephone: (370-2) 729195. Fax: (370-2) 729196. 2 Institute of Theoretical Physics and Astronomy, A. Goštauto 12, 2600 Vilnius, Lithuania. Tel.: (370- 2) 620953. Fax: (370-2) 225361. E-mail: vektaris@itpa.lt †Presented at the 4th Electronic Conference on Synthetic Organic Chemistry, September 1-30, 2000, (Paper A0046). * Author to whom correspondence should be addressed. E-mail: avekt@bchi.lt Received: 22 November 2000 / Accepted: 28 November 2000 / Published: 21 December 2000 Abstract: Quantum mechanical calculations were carried out to study the molecular geometry and electronic structure of 2-amino-2-desoxyglucopyranose (AG) and the N- acetyl-, 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. Introduction 2-Amino-2-desoxyglucopyranoses (AG) containing N-acyl functional group residues display unique chemical and biological behavior Experimentally, the structure of N- substituents on 2-amido-AG have been shown to significantly affect the reactivity of the glucopyranose sk