Analysis of the structure and vibrational spectra of glucose and fructose

Detalhes bibliográficos
Autor(a) principal: Ibrahim,Medhat
Data de Publicação: 2006
Outros Autores: Alaam,Moussa, El-Haes,Hanan, Jalbout,Abraham F., Leon,Aned de
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Eclética Química
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46702006000300002
Resumo: Molecular modelling using semiempirical methods AM1, PM3, PM5 and, MINDO as well as the Density Functional Theory method BLYP/DZVP respectively were used to calculate the structure and vibrational spectra of d-glucose and d-fructose in their open chain, alpha-anomer and beta-anomer monohydrate forms. The calculated data show that both molecules are not linear; ground state and the number for the point-group C is equal to 1. Generally, the results indicate that there are similarities in bond lengths and vibrational modes of both molecules. It is concluded that DFT could be used to study both the structural and vibrational spectra of glucose and fructose.
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spelling Analysis of the structure and vibrational spectra of glucose and fructoseFTIRD-glucoseD-fructosealpha-anomeralpha-anomersemiempirical calculationsdensity functional theoryMolecular modelling using semiempirical methods AM1, PM3, PM5 and, MINDO as well as the Density Functional Theory method BLYP/DZVP respectively were used to calculate the structure and vibrational spectra of d-glucose and d-fructose in their open chain, alpha-anomer and beta-anomer monohydrate forms. The calculated data show that both molecules are not linear; ground state and the number for the point-group C is equal to 1. Generally, the results indicate that there are similarities in bond lengths and vibrational modes of both molecules. It is concluded that DFT could be used to study both the structural and vibrational spectra of glucose and fructose.Fundação Editora da Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP2006-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46702006000300002Eclética Química v.31 n.3 2006reponame:Eclética Químicainstname:Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)instacron:UNESP10.1590/S0100-46702006000300002info:eu-repo/semantics/openAccessIbrahim,MedhatAlaam,MoussaEl-Haes,HananJalbout,Abraham F.Leon,Aned deeng2006-12-14T00:00:00Zoai:scielo:S0100-46702006000300002Revistahttp://revista.iq.unesp.br/ojs/index.php/ecletica/PUBhttps://revista.iq.unesp.br/ojs/index.php/ecletica/oaiecletica@ctrlk.com.br||ecletica@iq.unesp.br1678-46181678-4618opendoar:2006-12-14T00:00Eclética Química - Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)false
dc.title.none.fl_str_mv Analysis of the structure and vibrational spectra of glucose and fructose
title Analysis of the structure and vibrational spectra of glucose and fructose
spellingShingle Analysis of the structure and vibrational spectra of glucose and fructose
Ibrahim,Medhat
FTIR
D-glucose
D-fructose
alpha-anomer
alpha-anomer
semiempirical calculations
density functional theory
title_short Analysis of the structure and vibrational spectra of glucose and fructose
title_full Analysis of the structure and vibrational spectra of glucose and fructose
title_fullStr Analysis of the structure and vibrational spectra of glucose and fructose
title_full_unstemmed Analysis of the structure and vibrational spectra of glucose and fructose
title_sort Analysis of the structure and vibrational spectra of glucose and fructose
author Ibrahim,Medhat
author_facet Ibrahim,Medhat
Alaam,Moussa
El-Haes,Hanan
Jalbout,Abraham F.
Leon,Aned de
author_role author
author2 Alaam,Moussa
El-Haes,Hanan
Jalbout,Abraham F.
Leon,Aned de
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Ibrahim,Medhat
Alaam,Moussa
El-Haes,Hanan
Jalbout,Abraham F.
Leon,Aned de
dc.subject.por.fl_str_mv FTIR
D-glucose
D-fructose
alpha-anomer
alpha-anomer
semiempirical calculations
density functional theory
topic FTIR
D-glucose
D-fructose
alpha-anomer
alpha-anomer
semiempirical calculations
density functional theory
description Molecular modelling using semiempirical methods AM1, PM3, PM5 and, MINDO as well as the Density Functional Theory method BLYP/DZVP respectively were used to calculate the structure and vibrational spectra of d-glucose and d-fructose in their open chain, alpha-anomer and beta-anomer monohydrate forms. The calculated data show that both molecules are not linear; ground state and the number for the point-group C is equal to 1. Generally, the results indicate that there are similarities in bond lengths and vibrational modes of both molecules. It is concluded that DFT could be used to study both the structural and vibrational spectra of glucose and fructose.
publishDate 2006
dc.date.none.fl_str_mv 2006-01-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46702006000300002
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46702006000300002
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0100-46702006000300002
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Fundação Editora da Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP
publisher.none.fl_str_mv Fundação Editora da Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP
dc.source.none.fl_str_mv Eclética Química v.31 n.3 2006
reponame:Eclética Química
instname:Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Eclética Química
collection Eclética Química
repository.name.fl_str_mv Eclética Química - Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP)
repository.mail.fl_str_mv ecletica@ctrlk.com.br||ecletica@iq.unesp.br
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