130327 20240124152850.0 doi 10.1039/d1dt00473e sideral 126601 ART-2021-126601 eng García-Orduña Pilar (orcid)0000-0002-7063-1292 Origin of the Ir-Si bond shortening in Ir-NSiN complexes 2021 The Ir–Si bond distances reported for Ir-(fac-κ3-NSiNOPy) and Ir-(fac-κ3-NSiN4MeOPy) species (NSiNOPy = bis(pyridine-2-yloxy)methylsilyl and NSiN4MeOPy = bis(4-methyl-pyridine-2-yloxy)methylsily) are in the range of 2.220–2.235 Å. These values are in the lowest limit of the Ir–Si bond distances found in the Cambridge Structural Database (CSD). To understand the origin of such remarkable shortening, a computational study of the bonding situation of representative examples of Ir-(fac-κ3-NSiN) species has been carried out. It is found that the Ir–Si bond can be described as an electron-sharing (i.e. covalent) bond. Despite that, this bond is highly polarized and as a result, the contribution of the electrostatic attractions to the bonding is rather significant. Indeed, there exists a linear relationship (R2 = 0.97) between the Ir–Si bond distance and the extent of the computed electrostatic interactions, which indicates that the ionic contribution to the bonding is mainly responsible for the observed Ir–Si bond shortening. Access copy available to the general public Unrestricted info:eu-repo/grantAgreement/ES/DGA-FSE/E42-20R info:eu-repo/grantAgreement/ES/MINECO-AEI-FEDER/RED2018-102387-T info:eu-repo/grantAgreement/ES/MINECO-FEDER/PGC2018-099383-B-I00 info:eu-repo/grantAgreement/ES/MINECO/PID2019-106184GB-I00 info:eu-repo/semantics/openAccess All rights reserved http://www.europeana.eu/rights/rr-f/ 4.569 2021 CHEMISTRY, INORGANIC & NUCLEAR 7 / 46 = 0.152 2021 Q1 T1 0.864 2021 Inorganic Chemistry 2021 Q1 info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Fernández Israel Oro Luis A. Universidad de Zaragoza (orcid)0000-0001-7154-7239 Fernández-Alvarez Francisco J. Universidad de Zaragoza (orcid)0000-0002-0497-1969 2010 760 Universidad de Zaragoza Dpto. Química Inorgánica Área Química Inorgánica 50, 17 (2021), 5951-5959 Dalton Trans. Dalton Transactions 1477-9226 1615817 http://zaguan.unizar.es/record/130327/files/texto_completo.pdf Postprint 2563896 http://zaguan.unizar.es/record/130327/files/texto_completo.jpg?subformat=icon icon Postprint oai:zaguan.unizar.es:130327 articulos driver 2024-01-24-15:03:25 ARTICLE