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Microsolvation of NO3 -: Structural exploration and bonding analysis
dc.creator | Flórez E. | spa |
dc.creator | Acelas N. | spa |
dc.creator | Ibargüen C. | spa |
dc.creator | Mondal S. | spa |
dc.creator | Cabellos J.L. | spa |
dc.creator | Merino G. | spa |
dc.creator | Restrepo A. | spa |
dc.date.accessioned | 2016-10-28T16:44:55Z | |
dc.date.available | 2016-10-28T16:44:55Z | |
dc.date.created | 2016 | |
dc.identifier.issn | 20462069 | |
dc.identifier.uri | http://hdl.handle.net/11407/2870 | |
dc.description.abstract | Exploration of the potential energy surfaces (PESs) of various microsolvated species associated with the microsolvation of the nitrate anion using density functional theory methods uncovers a rich and complex structural diversity previously unnoticed in the scientific literature for the [NO3(H2O)n]−, n = 1–6 clusters. Two types of interactions are at play in stabilizing the clusters: traditional water to water and charge assisted nitrate to water hydrogen bonds (HBs). The formal negative charge on oxygen atoms in nitrate strengthens hydrogen bonding among water molecules. There is outstanding agreement between available experimental data (sequential hydration enthalpies, IR spectra, and vertical detachment energies) and the corresponding expectation values obtained from our structures. Each PES is heavily populated in the vicinities of the corresponding global minimum with multiple structures contributing to the experimental properties. The last two statements, in conjunction with results from other works (see for example Phys. Chem. Chem. Phys. 2014, 16, 19241) place a warning on the generalized and naive practice of assigning experimental observations to individual structures. | eng |
dc.language.iso | eng | |
dc.publisher | Royal Society of Chemistry | spa |
dc.relation.isversionof | http://pubs.rsc.org/en/Content/ArticleLanding/2016/RA/C6RA15059D#!divAbstract | spa |
dc.source | Scopus | spa |
dc.title | Microsolvation of NO3 -: Structural exploration and bonding analysis | spa |
dc.type | Article | eng |
dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | |
dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | |
dc.contributor.affiliation | Departamento de Ciencias Básicas, Universidad de Medellín, Antioquia, Colombia | spa |
dc.contributor.affiliation | Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia | spa |
dc.contributor.affiliation | Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex, Mérida Yuc., Mexico | spa |
dc.identifier.doi | 10.1039/c6ra15059d | |
dc.subject.keyword | Chemical bonds | eng |
dc.subject.keyword | Density functional theory | eng |
dc.subject.keyword | Molecules | eng |
dc.subject.keyword | Nitrates | eng |
dc.subject.keyword | Potential energy | eng |
dc.subject.keyword | Quantum chemistry | eng |
dc.subject.keyword | Density functional theory methods | eng |
dc.subject.keyword | Expectation values | eng |
dc.subject.keyword | Individual structures | eng |
dc.subject.keyword | Multiple structures | eng |
dc.subject.keyword | Scientific literature | eng |
dc.subject.keyword | Sequential hydrations | eng |
dc.subject.keyword | Structural diversity | eng |
dc.subject.keyword | Vertical detachment energies | eng |
dc.subject.keyword | Hydrogen bonds | eng |
dc.relation.ispartofes | RSC Advances | spa |
dc.type.driver | info:eu-repo/semantics/article |
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