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Predictive physical study of two different crystalline forms of glucose

The GGA functional PW91 were used in order to predict the structural, electronic, optical and elastic properties of α and β of d- Glucose. Such compounds, in their solid form, are widely used in chemical and pharmaceutical industry. The pure crystalline forms of glucose α-d-glucose and β-d-glucose h...

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Detalles Bibliográficos
Autores principales: Chihi, T., Ghebouli, M.A., Fatmi, M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7840854/
https://www.ncbi.nlm.nih.gov/pubmed/33537465
http://dx.doi.org/10.1016/j.bbrep.2021.100923
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author Chihi, T.
Ghebouli, M.A.
Fatmi, M.
author_facet Chihi, T.
Ghebouli, M.A.
Fatmi, M.
author_sort Chihi, T.
collection PubMed
description The GGA functional PW91 were used in order to predict the structural, electronic, optical and elastic properties of α and β of d- Glucose. Such compounds, in their solid form, are widely used in chemical and pharmaceutical industry. The pure crystalline forms of glucose α-d-glucose and β-d-glucose have the same space group (McDonald and Beevers, 1950) [1]. We note that despite the fact that the two compounds have the same space group, upon cooling, the interatomic distances change and a new compound occurs. On the other hand, the cooling also influences the physical properties (structural, elastic, electronic and optical properties). The objective of this paper is associated with the control of the physical states of molecular materials when they are subjected to polymorphic changes. The laws and physical parameters that govern these transformations remain fundamentally misunderstood.
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spelling pubmed-78408542021-02-02 Predictive physical study of two different crystalline forms of glucose Chihi, T. Ghebouli, M.A. Fatmi, M. Biochem Biophys Rep Research Article The GGA functional PW91 were used in order to predict the structural, electronic, optical and elastic properties of α and β of d- Glucose. Such compounds, in their solid form, are widely used in chemical and pharmaceutical industry. The pure crystalline forms of glucose α-d-glucose and β-d-glucose have the same space group (McDonald and Beevers, 1950) [1]. We note that despite the fact that the two compounds have the same space group, upon cooling, the interatomic distances change and a new compound occurs. On the other hand, the cooling also influences the physical properties (structural, elastic, electronic and optical properties). The objective of this paper is associated with the control of the physical states of molecular materials when they are subjected to polymorphic changes. The laws and physical parameters that govern these transformations remain fundamentally misunderstood. Elsevier 2021-01-24 /pmc/articles/PMC7840854/ /pubmed/33537465 http://dx.doi.org/10.1016/j.bbrep.2021.100923 Text en © 2021 Published by Elsevier B.V. http://creativecommons.org/licenses/by-nc-nd/4.0/ This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Research Article
Chihi, T.
Ghebouli, M.A.
Fatmi, M.
Predictive physical study of two different crystalline forms of glucose
title Predictive physical study of two different crystalline forms of glucose
title_full Predictive physical study of two different crystalline forms of glucose
title_fullStr Predictive physical study of two different crystalline forms of glucose
title_full_unstemmed Predictive physical study of two different crystalline forms of glucose
title_short Predictive physical study of two different crystalline forms of glucose
title_sort predictive physical study of two different crystalline forms of glucose
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7840854/
https://www.ncbi.nlm.nih.gov/pubmed/33537465
http://dx.doi.org/10.1016/j.bbrep.2021.100923
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