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

Hua Song | Zendy; Susanne Raynor | Zendy

Open Access

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

Author(s) -

Hua Song,

Susanne Raynor

Publication year - 2020

Publication title -

acs omega

Language(s) - English

Resource type - Journals

ISSN - 2470-1343

DOI - 10.1021/acsomega.0c04096

Subject(s) - periodic function , periodic system , polysaccharide , function (biology) , solid state , hydrogen bond , covalent bond , wave function , chemistry , mathematics , computational chemistry , physics , mathematical analysis , materials science , molecule , atomic physics , organic chemistry , biology , evolutionary biology

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.

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