000130327 001__ 130327 000130327 005__ 20240124152850.0 000130327 0247_ $$2doi$$a10.1039/d1dt00473e 000130327 0248_ $$2sideral$$a126601 000130327 037__ $$aART-2021-126601 000130327 041__ $$aeng 000130327 100__ $$0(orcid)0000-0002-7063-1292$$aGarcía-Orduña Pilar 000130327 245__ $$aOrigin of the Ir-Si bond shortening in Ir-NSiN complexes 000130327 260__ $$c2021 000130327 5060_ $$aAccess copy available to the general public$$fUnrestricted 000130327 5203_ $$aThe Ir–Si bond distances reported for Ir-(fac-κ3-NSiNOPy) and Ir-(fac-κ3-NSiN4MeOPy) species (NSiNOPy = bis(pyridine-2-yloxy)methylsilyl and NSiN4MeOPy = bis(4-methyl-pyridine-2-yloxy)methylsily) are in the range of 2.220–2.235 Å. These values are in the lowest limit of the Ir–Si bond distances found in the Cambridge Structural Database (CSD). To understand the origin of such remarkable shortening, a computational study of the bonding situation of representative examples of Ir-(fac-κ3-NSiN) species has been carried out. It is found that the Ir–Si bond can be described as an electron-sharing (i.e. covalent) bond. Despite that, this bond is highly polarized and as a result, the contribution of the electrostatic attractions to the bonding is rather significant. Indeed, there exists a linear relationship (R2 = 0.97) between the Ir–Si bond distance and the extent of the computed electrostatic interactions, which indicates that the ionic contribution to the bonding is mainly responsible for the observed Ir–Si bond shortening. 000130327 536__ $$9info:eu-repo/grantAgreement/ES/DGA-FSE/E42-20R$$9info:eu-repo/grantAgreement/ES/MINECO-AEI-FEDER/RED2018-102387-T$$9info:eu-repo/grantAgreement/ES/MINECO-FEDER/PGC2018-099383-B-I00$$9info:eu-repo/grantAgreement/ES/MINECO/PID2019-106184GB-I00 000130327 540__ $$9info:eu-repo/semantics/openAccess$$aAll rights reserved$$uhttp://www.europeana.eu/rights/rr-f/ 000130327 590__ $$a4.569$$b2021 000130327 591__ $$aCHEMISTRY, INORGANIC & NUCLEAR$$b7 / 46 = 0.152$$c2021$$dQ1$$eT1 000130327 592__ $$a0.864$$b2021 000130327 593__ $$aInorganic Chemistry$$c2021$$dQ1 000130327 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/acceptedVersion 000130327 700__ $$aFernández Israel 000130327 700__ $$0(orcid)0000-0001-7154-7239$$aOro Luis A.$$uUniversidad de Zaragoza 000130327 700__ $$0(orcid)0000-0002-0497-1969$$aFernández-Alvarez Francisco J.$$uUniversidad de Zaragoza 000130327 7102_ $$12010$$2760$$aUniversidad de Zaragoza$$bDpto. Química Inorgánica$$cÁrea Química Inorgánica 000130327 773__ $$g50, 17 (2021), 5951-5959$$pDalton Trans.$$tDalton Transactions$$x1477-9226 000130327 8564_ $$s1615817$$uhttps://zaguan.unizar.es/record/130327/files/texto_completo.pdf$$yPostprint 000130327 8564_ $$s2563896$$uhttps://zaguan.unizar.es/record/130327/files/texto_completo.jpg?subformat=icon$$xicon$$yPostprint 000130327 909CO $$ooai:zaguan.unizar.es:130327$$particulos$$pdriver 000130327 951__ $$a2024-01-24-15:03:25 000130327 980__ $$aARTICLE