Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water

A theoretical study on the hydration phenomena of three representative Phthalocyanines (Pcs): the metal-free, H2Pc, and the metal-containing, Cu-phthalocyanine, CuPc, and its soluble sulphonated derivative, [CuPc(SO3)4]4−, is presented. Structural and dynamic properties of molecular dynamics traject...

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Detalles Bibliográficos
Autores: Martín Fernández, Elisa Isabel, Martínez Fernández, José Manuel, Sánchez Marcos, Enrique
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2015
País:España
Institución:Universidad de Sevilla (US)
Repositorio:idUS. Depósito de Investigación de la Universidad de Sevilla
OAI Identifier:oai:idus.us.es:11441/48343
Acceso en línea:http://hdl.handle.net/11441/48343
https://doi.org/10.1063/1.4927003
Access Level:acceso abierto
Palabra clave:Hydrogen bonds
Hydrophilicity
Hydrophobicity
Microcomputers
Molecular dynamics
Nitrogen compounds
Sea ice
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spelling Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in waterMartín Fernández, Elisa IsabelMartínez Fernández, José ManuelSánchez Marcos, EnriqueHydrogen bondsHydrophilicityHydrophobicityMicrocomputersMolecular dynamicsNitrogen compoundsSea iceA theoretical study on the hydration phenomena of three representative Phthalocyanines (Pcs): the metal-free, H2Pc, and the metal-containing, Cu-phthalocyanine, CuPc, and its soluble sulphonated derivative, [CuPc(SO3)4]4−, is presented. Structural and dynamic properties of molecular dynamics trajectories of these Pcs in solution were evaluated. The hydration shells of the Pcs were defined by means of spheroids adapted to the solute shape. Structural analysis of the axial region compared to the peripheral region indicates that there are no significant changes among the different macrocycles, but that of [CuPc(SO3)4]4−, where the polyoxoanion presence induces a typically hydrophilic hydration structure. The analyzed water dynamic properties cover mean residence times, translational and orientational diffusion coefficients, and hydrogen bond network. These properties allow a thorough discussion about the simultaneous existence of hydrophobic and hydrophilic hydration in these macrocycles, and indicate the trend of water structure to well define shells in the environment of hydrophobic solutes. The comparison between the structural and dynamical analysis of the hydration of the amphipathic [CuPc(SO3)4]4− and the non-soluble Cu–Pc shows a very weak coupling among the hydrophilic and hydrophobic fragments of the macrocycle. Quantitative results are employed to revisit the iceberg model proposed by Frank and Evans, leading to conclude that structure and dy- namics support a non-strict interpretation of the iceberg view, although the qualitative trends pointed out by the model are supported.Junta de Andalucía P11-FQM7607Ministerio de Ciencia e Innovación CTQ2008-05277American Institute of Physics Publising LLCQuímica FísicaJunta de AndalucíaMinisterio de Ciencia e Innovación (MICIN). España2015info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfapplication/pdfhttp://hdl.handle.net/11441/48343https://doi.org/10.1063/1.4927003reponame:idUS. Depósito de Investigación de la Universidad de Sevillainstname:Universidad de Sevilla (US)InglésJournal of Chemical Physics, 143 (4), 044502-.P11-FQM7607CTQ2008-05277http://dx.doi.org/10.1063/1.4927003info:eu-repo/semantics/openAccessoai:idus.us.es:11441/483432026-06-17T12:51:07Z
dc.title.none.fl_str_mv Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water
title Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water
spellingShingle Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water
Martín Fernández, Elisa Isabel
Hydrogen bonds
Hydrophilicity
Hydrophobicity
Microcomputers
Molecular dynamics
Nitrogen compounds
Sea ice
title_short Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water
title_full Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water
title_fullStr Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water
title_full_unstemmed Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water
title_sort Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water
dc.creator.none.fl_str_mv Martín Fernández, Elisa Isabel
Martínez Fernández, José Manuel
Sánchez Marcos, Enrique
author Martín Fernández, Elisa Isabel
author_facet Martín Fernández, Elisa Isabel
Martínez Fernández, José Manuel
Sánchez Marcos, Enrique
author_role author
author2 Martínez Fernández, José Manuel
Sánchez Marcos, Enrique
author2_role author
author
dc.contributor.none.fl_str_mv Química Física
Junta de Andalucía
Ministerio de Ciencia e Innovación (MICIN). España
dc.subject.none.fl_str_mv Hydrogen bonds
Hydrophilicity
Hydrophobicity
Microcomputers
Molecular dynamics
Nitrogen compounds
Sea ice
topic Hydrogen bonds
Hydrophilicity
Hydrophobicity
Microcomputers
Molecular dynamics
Nitrogen compounds
Sea ice
description A theoretical study on the hydration phenomena of three representative Phthalocyanines (Pcs): the metal-free, H2Pc, and the metal-containing, Cu-phthalocyanine, CuPc, and its soluble sulphonated derivative, [CuPc(SO3)4]4−, is presented. Structural and dynamic properties of molecular dynamics trajectories of these Pcs in solution were evaluated. The hydration shells of the Pcs were defined by means of spheroids adapted to the solute shape. Structural analysis of the axial region compared to the peripheral region indicates that there are no significant changes among the different macrocycles, but that of [CuPc(SO3)4]4−, where the polyoxoanion presence induces a typically hydrophilic hydration structure. The analyzed water dynamic properties cover mean residence times, translational and orientational diffusion coefficients, and hydrogen bond network. These properties allow a thorough discussion about the simultaneous existence of hydrophobic and hydrophilic hydration in these macrocycles, and indicate the trend of water structure to well define shells in the environment of hydrophobic solutes. The comparison between the structural and dynamical analysis of the hydration of the amphipathic [CuPc(SO3)4]4− and the non-soluble Cu–Pc shows a very weak coupling among the hydrophilic and hydrophobic fragments of the macrocycle. Quantitative results are employed to revisit the iceberg model proposed by Frank and Evans, leading to conclude that structure and dy- namics support a non-strict interpretation of the iceberg view, although the qualitative trends pointed out by the model are supported.
publishDate 2015
dc.date.none.fl_str_mv 2015
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11441/48343
https://doi.org/10.1063/1.4927003
url http://hdl.handle.net/11441/48343
https://doi.org/10.1063/1.4927003
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Journal of Chemical Physics, 143 (4), 044502-.
P11-FQM7607
CTQ2008-05277
http://dx.doi.org/10.1063/1.4927003
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics Publising LLC
publisher.none.fl_str_mv American Institute of Physics Publising LLC
dc.source.none.fl_str_mv reponame:idUS. Depósito de Investigación de la Universidad de Sevilla
instname:Universidad de Sevilla (US)
instname_str Universidad de Sevilla (US)
reponame_str idUS. Depósito de Investigación de la Universidad de Sevilla
collection idUS. Depósito de Investigación de la Universidad de Sevilla
repository.name.fl_str_mv
repository.mail.fl_str_mv
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