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一种用于研究无限周期固态系统的循环周期波函数方法：II. 应用于螺旋多糖

A Cyclic Periodic Wave Function Approach for the Study of Infinitely Periodic Solid-State Systems: II. Application to Helical Polysaccharides.

作者信息

Song Hua H, Raynor Susanne

机构信息

Department of Chemistry, Rutgers University-Newark, The State University of New Jersey. 73 Warren Street, Newark, New Jersey 07102, United States.

出版信息

ACS Omega. 2020 Oct 14;5(42):27556-27565. doi: 10.1021/acsomega.0c04096. eCollection 2020 Oct 27.

DOI:10.1021/acsomega.0c04096
PMID:33134719
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7594323/
Abstract

The cyclic periodic wave function (CPWF) approach is applied at the AM1 and PM3 semiempirical levels of approximation to two infinitely periodic polymer systems in the solid state. The two polysaccharides of interest here are (1→3)-β-d-glucan and (1→3)-β-d-xylan. Our calculated results show excellent agreement with the available data for the two polysaccharides and demonstrate that the use of the CPWF approach at the AM1 and PM3 levels of approximation provides a convenient and reliable method for the study of infinitely periodic bonds of two different types: moderately strong O-H···O hydrogen bonding and strong C-O-C covalent bonding.

摘要

循环周期波函数（CPWF）方法在AM1和PM3半经验近似水平上应用于固态的两个无限周期聚合物体系。这里感兴趣的两种多糖是（1→3）-β-D-葡聚糖和（1→3）-β-D-木聚糖。我们的计算结果与这两种多糖的现有数据显示出极好的一致性，并表明在AM1和PM3近似水平上使用CPWF方法为研究两种不同类型的无限周期键：中等强度的O-H···O氢键和强C-O-C共价键提供了一种方便且可靠的方法。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8d8f/7594323/5e95f83263b2/ao0c04096_0002.jpg

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