Autor según el artículo: Spivak M, López X, de Graaf C

Departamento: Química Física i Inorgànica

Autor/es de la URV: De Graaf, Cornelis / López Fernández, Javier

Palabras clave: Transition-metal Quintuple bond Quadruple bond Perturbation-theory Order Ligand Electronic-structure Chromium dimer Chemistry Ab-initio

Resumen: Extended metal atom chains constitute an interesting class of molecules from both theoretical and applied points of view. In the chromium-based series Cr2M(dpa)4X2 (with M = Zn, Ni, Fe, Mn, Cr), the direct metal-metal interactions span a wide range of possibilities and so do their associated properties. The multiplicity and symmetry components of the metal-metal bond are herein analyzed via the effective bond order (EBO) concept using complete active space self-consistent field wave functions and compared with similar bimetallic Cr2L4X2 systems. The bond multiplicity follows a trend dominated by the Cr-Cr distance which, in turn, depends on the nature of the axial ligand (X). Cr2M compounds present asymmetric structures with virtually no interaction between the Cr2 unit and M, whereas fully symmetric structures with delocalized bonding among the three metals are also possible in Cr3 complexes. In such cases, a strategy that involves localization of the molecular orbitals into each Cr-Cr pair is applied to quantify the contribution of each pair to the overall metal-metal bond multiplicity.

Áreas temáticas: Química Physics, atomic, molecular & chemical Physical and theoretical chemistry Odontología Medicine (miscellaneous) Medicina ii Medicina i Materiais Interdisciplinar Geociências General medicine Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Chemistry, physical Biotecnología Biodiversidade Astronomia / física

Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/

ISSN: 15205215

Direcció de correo del autor: coen.degraaf@urv.cat javier.lopez@urv.cat

Identificador del autor: 0000-0001-8114-6658 0000-0003-0322-6796

Fecha de alta del registro: 2023-02-22

Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion

Enlace a la fuente original: https://pubs.acs.org/doi/10.1021/acs.jpca.8b10124

URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/

Referencia al articulo segun fuente origial: Journal Of Physical Chemistry a. 123 (8): 1538-1547

Referencia de l'ítem segons les normes APA: Spivak M, López X, de Graaf C (2019). Trends in the Bond Multiplicity of Cr2, Cr3, and Cr2M (M = Zn, Ni, Fe, Mn) Complexes Extracted from Multiconfigurational Wave Functions. Journal Of Physical Chemistry a, 123(8), 1538-1547. DOI: 10.1021/acs.jpca.8b10124

DOI del artículo: 10.1021/acs.jpca.8b10124

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2019

Tipo de publicación: Journal Publications