Electronic structure and rearrangements of anionic [ClMg (η2-O2C)]− and [ClMg (η2-CO2)]− complexes: a quantum chemical topology study
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Otros documentos de la autoría: Oliva, Mónica; Safont Villarreal, Vicent Sixte; González Navarrete, Patricio; Andres, Juan
Metadatos
Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
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INVESTIGACIONMetadatos
Título
Electronic structure and rearrangements of anionic [ClMg (η2-O2C)]− and [ClMg (η2-CO2)]− complexes: a quantum chemical topology studyFecha de publicación
2017Editor
Springer VerlagISSN
1432-881X; 1432-2234Cita bibliográfica
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.Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
https://link.springer.com/article/10.1007/s00214-017-2082-2Versión
info:eu-repo/semantics/submittedVersionPalabras clave / Materias
Resumen
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 ... [+]
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. [-]
Publicado en
Theoretical Chemistry Accounts, 2017, vol. 136, no 4, p. 51.Proyecto de investigación
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.Derechos de acceso
"The final publication is available at Springer via https://doi.org/10.1007/s00214-017-2082-2 "
© Springer-Verlag Berlin Heidelberg 2017
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