dc.creator | Martín Fernández, Elisa Isabel | es |
dc.creator | Martínez Fernández, José Manuel | es |
dc.creator | Sánchez Marcos, Enrique | es |
dc.date.accessioned | 2016-10-28T10:31:09Z | |
dc.date.available | 2016-10-28T10:31:09Z | |
dc.date.issued | 2011 | |
dc.identifier.citation | Martín Fernández, E.I., Martínez Fernández, J.M. y Sánchez Marcos, E. (2011). Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine. The Journal of chemical physics, 134, 024503. | |
dc.identifier.issn | 0021-9606 | es |
dc.identifier.uri | http://hdl.handle.net/11441/48333 | |
dc.description.abstract | A quantum and statistical study on the effects of the ions Cu2+ and SO3− in the solvent structure around the metal-free phthalocyanine (H2Pc) is presented. We developed an ab initio interaction potential for the system CuPc–H2O based on quantum chemical calculations and studied its
transferability to the H2Pc–H2O and [CuPc(SO3)4]4−–H2O interactions. The use of the molecular dynamics technique allows the determination of energetic and structural properties of CuPc, H2Pc, and [CuPc(SO3)4]4− in water and the understanding of the keys for the different behaviors of the three phthalocyanine (Pc) derivatives in water. The inclusion of the Cu2+ cation in the Pc structure reinforces the appearance of two axial water molecules and second-shell water molecules in the solvent structure, whereas the presence of SO3− anions implies a well defined hydration shell
of about eight water molecules around them making the macrocycle soluble in water. Debye– Waller factors for axial water molecules have been obtained in order to examine the potential sensitivity of the extended x-ray absorption fine structure technique to detect the axial water molecules. | es |
dc.description.sponsorship | Ministerio de Ciencia e Innovación de España-CTQ2008-05277 | es |
dc.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | American Institute of Physics (AIP) | es |
dc.relation.ispartof | The Journal of chemical physics, 134, 024503. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.projectID | CTQ2008-05277 | es |
dc.relation.publisherversion | http://dx.doi.org/10.1063/1.3528934 | es |
dc.identifier.doi | 10.1063/1.3528934 | es |
idus.format.extent | 13 p. | es |
dc.journaltitle | The Journal of chemical physics | es |
dc.publication.volumen | 134 | es |
dc.publication.initialPage | 024503 | es |
dc.identifier.idus | https://idus.us.es/xmlui/handle/11441/48333 | |
dc.contributor.funder | Ministerio de Ciencia e Innovación (MICIN). España | |