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dc.contributor.authorCarrazana García, Jorge Antonio
dc.contributor.authorCabaleiro Lago, Enrique Manuel
dc.contributor.authorRodríguez Otero, Jesús
dc.date.accessioned2021-04-14T12:23:49Z
dc.date.available2021-04-14T12:23:49Z
dc.date.issued2015
dc.identifier.citationCarranza-Garcia, J.A., Cabaleiro Lago, E.M. & Rodríguez Otero, J. (2015 Theoretical Study of the Solvent Effect on the properties of Indole‑Cation‑Anion Complexes. In J.A. Seijas, M.P. Vázquez Tato & S.K. Lin, Proceedings ECSOC-18: The 18Th International Electronic Conference On Synthetic Organic Chemistry: November 1-30, 2014. MDPI. doi: 10.3390/ecsoc-18-e003
dc.identifier.isbn978-3-906980-55-3
dc.identifier.urihttp://hdl.handle.net/10347/25977
dc.descriptionThe 18th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
dc.description.abstractThe properties of ternary indole-cation-anion (IMX) complexes are theoretically studied as simplified models of real systems in which some of the fragments used are parts of bigger and complicated structures, like proteins. The electro-neutrality of real systems and the presence of ions of both charges interacting simultaneously with aromatic residues in the proteins modeled justify the move from cation-π or anion-π (non-bonding interactions analyzed by our group in previous studies) to cation-π-anion complexes. With the intention of approaching more the model to reality, the solvent was also included in the study: aqueous solvent was represented by a combination of PCM + explicit addition of one water molecule to some IMX complexes. As model systems for this study the complexes with indole and the following cations and anions were selected: M = Na+, NH4+; X = HCOO–, NO3– or Cl–. The effect of the solvent was studied not only on the energy but as well on some structural parameters like the proton transfer from the ammonium cation to the basic anion and the cation-anion separation. The results indicate that the PCM method alone properly reproduces the main energetic and geometrical changes, even at quantitative level, but the explicit hydration allows refining the solvent effect and detecting cases that do not follow the general trend
dc.language.isoeng
dc.publisherMDPI
dc.relation.ispartofseriesElectronic Conference on Synthetic Organic Chemistry;18
dc.rights© 2015 by MDPI, Basel, Switzerland. Open Access
dc.subjectSolvent effect
dc.subjectCation-π-anion interaction
dc.subjectPCM
dc.titleTheoretical Study of the Solvent Effect on the properties of Indole‑Cation‑Anion Complexes
dc.typebook part
dc.identifier.doi10.3390/ecsoc-18-e003
dc.relation.publisherversionhttps://doi.org/10.3390/ecsoc-18-e003
dc.rights.accessRightsopen access
dc.contributor.affiliationUniversidade de Santiago de Compostela. Centro de Investigación en Química Biolóxica e Materiais Moleculares
dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Química Física


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