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

摘要

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.