Análise conformacional de modelos de lignina

Detalhes bibliográficos
Autor(a) principal: Dos Santos,Hélio F.
Data de Publicação: 2001
Tipo de documento: Artigo
Idioma: por
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422001000400009
Resumo: The conformational equilibrium for two 5,5' biphenyl lignin models have been analyzed using a quantum mechanical semiempirical method. The gas phase and solution structures are discussed based on the NMR and X-ray experimental data. The results obtained showed that the observed conformations are solvent-dependent, being the geometries and the thermodynamic properties correlated with the experimental information. This study shows how a systematic theoretical conformational analysis can help to understand chemical processes at a molecular level.
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spelling Análise conformacional de modelos de ligninalignin modelsconformational analysissolvent effectsemiempirical methodsThe conformational equilibrium for two 5,5' biphenyl lignin models have been analyzed using a quantum mechanical semiempirical method. The gas phase and solution structures are discussed based on the NMR and X-ray experimental data. The results obtained showed that the observed conformations are solvent-dependent, being the geometries and the thermodynamic properties correlated with the experimental information. This study shows how a systematic theoretical conformational analysis can help to understand chemical processes at a molecular level.Sociedade Brasileira de Química2001-08-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422001000400009Química Nova v.24 n.4 2001reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422001000400009info:eu-repo/semantics/openAccessDos Santos,Hélio F.por2001-08-31T00:00:00Zoai:scielo:S0100-40422001000400009Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2001-08-31T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Análise conformacional de modelos de lignina
title Análise conformacional de modelos de lignina
spellingShingle Análise conformacional de modelos de lignina
Dos Santos,Hélio F.
lignin models
conformational analysis
solvent effect
semiempirical methods
title_short Análise conformacional de modelos de lignina
title_full Análise conformacional de modelos de lignina
title_fullStr Análise conformacional de modelos de lignina
title_full_unstemmed Análise conformacional de modelos de lignina
title_sort Análise conformacional de modelos de lignina
author Dos Santos,Hélio F.
author_facet Dos Santos,Hélio F.
author_role author
dc.contributor.author.fl_str_mv Dos Santos,Hélio F.
dc.subject.por.fl_str_mv lignin models
conformational analysis
solvent effect
semiempirical methods
topic lignin models
conformational analysis
solvent effect
semiempirical methods
description The conformational equilibrium for two 5,5' biphenyl lignin models have been analyzed using a quantum mechanical semiempirical method. The gas phase and solution structures are discussed based on the NMR and X-ray experimental data. The results obtained showed that the observed conformations are solvent-dependent, being the geometries and the thermodynamic properties correlated with the experimental information. This study shows how a systematic theoretical conformational analysis can help to understand chemical processes at a molecular level.
publishDate 2001
dc.date.none.fl_str_mv 2001-08-01
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=S0100-40422001000400009
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422001000400009
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv 10.1590/S0100-40422001000400009
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 Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Química Nova v.24 n.4 2001
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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