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

[Image: see text] 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 res...

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Autores principales: Song, Hua H., Raynor, Susanne
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7594323/
https://www.ncbi.nlm.nih.gov/pubmed/33134719
http://dx.doi.org/10.1021/acsomega.0c04096
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author Song, Hua H.
Raynor, Susanne
author_facet Song, Hua H.
Raynor, Susanne
author_sort Song, Hua H.
collection PubMed
description [Image: see text] 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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spelling pubmed-75943232020-10-30 A Cyclic Periodic Wave Function Approach for the Study of Infinitely Periodic Solid-State Systems: II. Application to Helical Polysaccharides Song, Hua H. Raynor, Susanne ACS Omega [Image: see text] 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. American Chemical Society 2020-10-14 /pmc/articles/PMC7594323/ /pubmed/33134719 http://dx.doi.org/10.1021/acsomega.0c04096 Text en This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Song, Hua H.
Raynor, Susanne
A Cyclic Periodic Wave Function Approach for the Study of Infinitely Periodic Solid-State Systems: II. Application to Helical Polysaccharides
title A Cyclic Periodic Wave Function Approach for the Study of Infinitely Periodic Solid-State Systems: II. Application to Helical Polysaccharides
title_full A Cyclic Periodic Wave Function Approach for the Study of Infinitely Periodic Solid-State Systems: II. Application to Helical Polysaccharides
title_fullStr A Cyclic Periodic Wave Function Approach for the Study of Infinitely Periodic Solid-State Systems: II. Application to Helical Polysaccharides
title_full_unstemmed A Cyclic Periodic Wave Function Approach for the Study of Infinitely Periodic Solid-State Systems: II. Application to Helical Polysaccharides
title_short A Cyclic Periodic Wave Function Approach for the Study of Infinitely Periodic Solid-State Systems: II. Application to Helical Polysaccharides
title_sort cyclic periodic wave function approach for the study of infinitely periodic solid-state systems: ii. application to helical polysaccharides
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7594323/
https://www.ncbi.nlm.nih.gov/pubmed/33134719
http://dx.doi.org/10.1021/acsomega.0c04096
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