QUANTUM-CHEMICAL CALCULATION OF MOLECULES OF α- AND β-GLUCOSE BY ab initio METHOD

被引：0

作者：

Babkin, V. A. ^{[1
]}

Dmitriev, V. U. ^{[1
]}

Titova, E. S. ^{[2
]}

Rakhimov, A. I. ^{[2
]}

Zaikov, G. E. ^{[3
]}

机构：

[1] SF VolgSABU, Volgograd 403343, Russia

[2] Volgograd State Tech Univ, Volgograd 400131, Russia

[3] Russian Acad Sci, Inst Biochem Phys, Moscow 117334, Russia

来源：

OXIDATION COMMUNICATIONS | 2010年 / 33卷 / 01期

关键词：

ab initio method; alpha- and beta-glucose; weak H-acids;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Quantum-chemical calculation of molecules of alpha- and beta-glucose was done by ab initio method in base 6-311G**. Optimised by all parameters geometric and electronic structures of these compounds were received. The universal factor of acidity was calculated (pKa=13). Molecules of a- and beta-glucose pertain to the class of very weak H-acids (pKa>14).

引用

页码：12 / 15

页数：4