Theoretical investigation on the molecular inclusion process of prilocaine into p-sulfonic acid calix[6]arene

The present letter reports, for the first time, results from a theoretical analysis of the inclusion process involving the prilocaine into the p-sulfonic acid calix[6]arene. Structure and stabilization energies were calculated, in both gas and aqueous phases, using a sequential methodology based on...

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Autores: Sousa, Sara M.R. de, Fernandes, Sergio A., Almeida, Wagner B. De, Guimarães, Luciana, Abranches, Paula A.S., Varejão, Eduardo V.V., Nascimento Jr., Clebio S.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2016
País:Brasil
Institución:Universidade Federal de Viçosa (UFV)
Repositorio:LOCUS Repositório Institucional da UFV
Idioma:inglés
OAI Identifier:oai:locus.ufv.br:123456789/21356
Acceso en línea:https://doi.org/10.1016/j.cplett.2016.01.022
http://www.locus.ufv.br/handle/123456789/21356
Access Level:acceso abierto
Palabra clave:Molecular inclusion process
p-Sulfonic acid calix[6]arene
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repository_id_str
spelling Theoretical investigation on the molecular inclusion process of prilocaine into p-sulfonic acid calix[6]areneMolecular inclusion processp-Sulfonic acid calix[6]areneThe present letter reports, for the first time, results from a theoretical analysis of the inclusion process involving the prilocaine into the p-sulfonic acid calix[6]arene. Structure and stabilization energies were calculated, in both gas and aqueous phases, using a sequential methodology based on semiempirical and Density Functional Theory (DFT) calculations. From the results, a qualitative structure property relationship could be established with some main structural features being relevant for inclusion complex stabilization: (i) the hydrogen bonds established between guest and host molecules, (ii) the dispersion effect and (iii) the inclusion mode of guest molecule into the host cavity.Chemical Physics Letters2018-08-23T11:50:56Z2018-08-23T11:50:56Z2016-02-16info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlepdfapplication/pdf00092614https://doi.org/10.1016/j.cplett.2016.01.022http://www.locus.ufv.br/handle/123456789/21356engv. 646, p. 52-55, February 2016Elsevier B.V.info:eu-repo/semantics/openAccessreponame:LOCUS Repositório Institucional da UFVinstname:Universidade Federal de Viçosa (UFV)instacron:UFVSousa, Sara M.R. deFernandes, Sergio A.Almeida, Wagner B. DeGuimarães, LucianaAbranches, Paula A.S.Varejão, Eduardo V.V.Nascimento Jr., Clebio S.2024-07-12T06:35:31Zoai:locus.ufv.br:123456789/21356Repositório InstitucionalPUBhttps://www.locus.ufv.br/oai/requestfabiojreis@ufv.bropendoar:21452024-07-12T06:35:31LOCUS Repositório Institucional da UFV - Universidade Federal de Viçosa (UFV)false
dc.title.none.fl_str_mv Theoretical investigation on the molecular inclusion process of prilocaine into p-sulfonic acid calix[6]arene
title Theoretical investigation on the molecular inclusion process of prilocaine into p-sulfonic acid calix[6]arene
spellingShingle Theoretical investigation on the molecular inclusion process of prilocaine into p-sulfonic acid calix[6]arene
Sousa, Sara M.R. de
Molecular inclusion process
p-Sulfonic acid calix[6]arene
title_short Theoretical investigation on the molecular inclusion process of prilocaine into p-sulfonic acid calix[6]arene
title_full Theoretical investigation on the molecular inclusion process of prilocaine into p-sulfonic acid calix[6]arene
title_fullStr Theoretical investigation on the molecular inclusion process of prilocaine into p-sulfonic acid calix[6]arene
title_full_unstemmed Theoretical investigation on the molecular inclusion process of prilocaine into p-sulfonic acid calix[6]arene
title_sort Theoretical investigation on the molecular inclusion process of prilocaine into p-sulfonic acid calix[6]arene
dc.creator.none.fl_str_mv Sousa, Sara M.R. de
Fernandes, Sergio A.
Almeida, Wagner B. De
Guimarães, Luciana
Abranches, Paula A.S.
Varejão, Eduardo V.V.
Nascimento Jr., Clebio S.
author Sousa, Sara M.R. de
author_facet Sousa, Sara M.R. de
Fernandes, Sergio A.
Almeida, Wagner B. De
Guimarães, Luciana
Abranches, Paula A.S.
Varejão, Eduardo V.V.
Nascimento Jr., Clebio S.
author_role author
author2 Fernandes, Sergio A.
Almeida, Wagner B. De
Guimarães, Luciana
Abranches, Paula A.S.
Varejão, Eduardo V.V.
Nascimento Jr., Clebio S.
author2_role author
author
author
author
author
author
dc.subject.por.fl_str_mv Molecular inclusion process
p-Sulfonic acid calix[6]arene
topic Molecular inclusion process
p-Sulfonic acid calix[6]arene
description The present letter reports, for the first time, results from a theoretical analysis of the inclusion process involving the prilocaine into the p-sulfonic acid calix[6]arene. Structure and stabilization energies were calculated, in both gas and aqueous phases, using a sequential methodology based on semiempirical and Density Functional Theory (DFT) calculations. From the results, a qualitative structure property relationship could be established with some main structural features being relevant for inclusion complex stabilization: (i) the hydrogen bonds established between guest and host molecules, (ii) the dispersion effect and (iii) the inclusion mode of guest molecule into the host cavity.
publishDate 2016
dc.date.none.fl_str_mv 2016-02-16
2018-08-23T11:50:56Z
2018-08-23T11:50:56Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv 00092614
https://doi.org/10.1016/j.cplett.2016.01.022
http://www.locus.ufv.br/handle/123456789/21356
identifier_str_mv 00092614
url https://doi.org/10.1016/j.cplett.2016.01.022
http://www.locus.ufv.br/handle/123456789/21356
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv v. 646, p. 52-55, February 2016
dc.rights.driver.fl_str_mv Elsevier B.V.
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Elsevier B.V.
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv pdf
application/pdf
dc.publisher.none.fl_str_mv Chemical Physics Letters
publisher.none.fl_str_mv Chemical Physics Letters
dc.source.none.fl_str_mv reponame:LOCUS Repositório Institucional da UFV
instname:Universidade Federal de Viçosa (UFV)
instacron:UFV
instname_str Universidade Federal de Viçosa (UFV)
instacron_str UFV
institution UFV
reponame_str LOCUS Repositório Institucional da UFV
collection LOCUS Repositório Institucional da UFV
repository.name.fl_str_mv LOCUS Repositório Institucional da UFV - Universidade Federal de Viçosa (UFV)
repository.mail.fl_str_mv fabiojreis@ufv.br
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score 15.300724

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