水分子与α（1→4）连接半乳糖醛酸间氢键的形成及其对构象的影响

The Formation of Hydrogen-bond of α-1,4-link-Galacturonic Acid with a Water Molecule and Its Influence on Conformation

采用量子化学ＳＣＦＬＣＡＯ—ＭＯＣＮＤＯ／２的方法，对水分子在不同位置与二聚半乳糖醛酸形成的氢键体系进行了探讨．在端位—ＯＨ上形成氢键比在—ＣＯＯＨ位形成氢键更为有利．进一步分析了水分子的氢键作用对二聚半乳糖醛酸的稳定构象，水解易于发生的可能构象的影响．

In this paper,the hydrogen-bond systems of galacturonic acid bonded with water molecule of different positions are disscussed by means of quantum chemistry SCF-LCAO-MO CNDO/2 method. Forming H-bond at the-OH end-site is easier that of-COOH sites.The influences of H-bond interaction of water on the stable conformation of galacturonic acid and the conformation where hydrolysis happens easier are furtherly analyzed.