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

Molecules

Aušra Vektariene¹  Arvydas Juodviršis¹ 

[1] ¹Institute of Biochemistry, Mokslininku 12, 2600 Vilnius, Lithuania ²Institute of Theoretical Physics and Astronomy, A. Goštauto 12, 2600 Vilnius, Lithuania

关键词: N-Acyl-2-amino-2-desoxyglucopyranoses;    quantum chemistry;    reactivity;   

DOI  :  10.3390/51201399

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.