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Electronic structure and rearrangements of anionic [ClMg (η2-O2C)]− and [ClMg (η2-CO2)]− complexes: a quantum chemical topology study
| dc.contributor.author | Oliva, Mónica | |
| dc.contributor.author | Safont Villarreal, Vicent Sixte | |
| dc.contributor.author | González Navarrete, Patricio | |
| dc.contributor.author | Andres, Juan | |
| dc.date.accessioned | 2018-01-17T19:57:24Z | |
| dc.date.available | 2018-01-17T19:57:24Z | |
| dc.date.issued | 2017 | |
| dc.identifier.citation | Oliva, M., Safont, V. S., González-Navarrete, P., & Andrés, J. (2017). Electronic structure and rearrangements of anionic [ClMg (η2-O2C)]− and [ClMg (η2-CO2)]− complexes: a quantum chemical topology study. Theoretical Chemistry Accounts, 136(4), 51. | ca_CA |
| dc.identifier.issn | 1432-881X | |
| dc.identifier.issn | 1432-2234 | |
| dc.identifier.uri | http://hdl.handle.net/10234/171900 | |
| dc.description.abstract | The electronic structure and rearrangements of anionic [ClMg(η2-O2C)] and [ClMg(η2- CO2)]- complexes have been elucidated by the combined use of bonding evolution theory (BET), quantum theory of atoms in molecules (QTAIM) and non-covalent interactions index (NCI). The results obtained from this quantum chemical topological study allow identifying the evolution of strong and weak interactions among Mg and O and C atoms, as well as the origin of the preference of the system for a determined reaction pathway recovering the electron flows and bonding patterns along the reaction pathways connecting these complexes. | ca_CA |
| dc.format.extent | 10 p. | ca_CA |
| dc.format.mimetype | application/pdf | ca_CA |
| dc.language.iso | eng | ca_CA |
| dc.publisher | Springer Verlag | ca_CA |
| dc.relation.isPartOf | Theoretical Chemistry Accounts, 2017, vol. 136, no 4, p. 51. | ca_CA |
| dc.rights | "The final publication is available at Springer via https://doi.org/10.1007/s00214-017-2082-2 " © Springer-Verlag Berlin Heidelberg 2017 | ca_CA |
| dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | * |
| dc.subject | bonding evolution theory | ca_CA |
| dc.subject | non-covalent interactions | ca_CA |
| dc.subject | quantum theory of atoms in molecules | ca_CA |
| dc.subject | [ClMg(η2-O2C)]− complex | ca_CA |
| dc.subject | [ClMg(η2-CO2)]− complex | ca_CA |
| dc.title | Electronic structure and rearrangements of anionic [ClMg (η2-O2C)]− and [ClMg (η2-CO2)]− complexes: a quantum chemical topology study | ca_CA |
| dc.type | info:eu-repo/semantics/article | ca_CA |
| dc.identifier.doi | https://doi.org/10.1007/s00214-017-2082-2 | |
| dc.relation.projectID | The authors are grateful.grateful to Generalitat Valenciana for PrometeoII/2014/022 and ACOMP/2015/1202, and Ministerio de Economía y Competitividad (Spain) for project CTQ2015-65207-P. J.A and V.S are also grateful to Universitat Jaume I for project P1·1B2013-40; M.O. is grateful to Universitat Jaume I for project P1·1B2013-58. | ca_CA |
| dc.rights.accessRights | info:eu-repo/semantics/openAccess | ca_CA |
| dc.relation.publisherVersion | https://link.springer.com/article/10.1007/s00214-017-2082-2 | ca_CA |
| dc.type.version | info:eu-repo/semantics/submittedVersion | ca_CA |
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