Autor segons l'article: Spivak, Mariano; Lopez, Xavier; de Graaf, Coen
Departament: Química Física i Inorgànica
Autor/s de la URV: De Graaf, Cornelis / López Fernández, Javier
Paraules clau: Transition-metal; Quintuple bond; Quadruple bond; Perturbation-theory; Order; Ligand; Electronic-structure; Chromium dimer; Chemistry; Ab-initio
Resum: 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.
Àrees temàtiques: 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
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 15205215
Adreça de correu electrònic de l'autor: coen.degraaf@urv.cat; javier.lopez@urv.cat
Data d'alta del registre: 2025-02-18
Versió de l'article dipositat: info:eu-repo/semantics/acceptedVersion
Enllaç font original: https://pubs.acs.org/doi/10.1021/acs.jpca.8b10124
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
Referència a l'article segons font original: Journal Of Physical Chemistry a. 123 (8): 1538-1547
Referència de l'ítem segons les normes APA: Spivak, Mariano; Lopez, Xavier; de Graaf, Coen (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 de l'article: 10.1021/acs.jpca.8b10124
Entitat: Universitat Rovira i Virgili
Any de publicació de la revista: 2019
Tipus de publicació: Journal Publications
Repositori URV