Density functional theory study of novel thioboronyl coupling reactions in unsaturated binuclear iron carbonyl derivatives

Gong, Xiaoli; Zhu, Liyao; Yang, Jing; Gao, Xiumin; Xie, Yaoming; King, R. B.

doi:10.1016/j.ica.2015.01.001

Cited by 1 publication

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“…The Fe–Fe single bonds in the boronyl Fe 2 (BO) 2 (CO) 8 series exhibit the range of 2.91 ± 0.07 Å. The Fe–Fe single bonds in the thioboronyl Fe 2 (BS) 2 (CO) n series are shorter than those in the corresponding boronyl derivatives, falling in the range of 2.72 ± 0.10 Å. The fluoroborylene Fe 2 (BF) 2 (CO) n series exhibits the following length ranges for iron–iron bonds: 2.52 ± 0.02 Å for Fe–Fe single bonds, 2.44 ± 0.09 Å for FeFe double bonds, and 2.30 ± 0.01 Å for FeFe triple bonds.…”

Section: Iron–iron Bondsmentioning

confidence: 98%

Metal–Metal (MM) Bond Distances and Bond Orders in Binuclear Metal Complexes of the First Row Transition Metals Titanium Through Zinc

2018

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This survey of metal–metal (MM) bond distances in binuclear complexes of the first row 3d-block elements reviews experimental and computational research on a wide range of such systems. The metals surveyed are titanium, vanadium, chromium, manganese, iron, cobalt, nickel, copper, and zinc, representing the only comprehensive presentation of such results to date. Factors impacting MM bond lengths that are discussed here include (a) the formal MM bond order, (b) size of the metal ion present in the bimetallic core (M2) n+, (c) the metal oxidation state, (d) effects of ligand basicity, coordination mode and number, and (e) steric effects of bulky ligands. Correlations between experimental and computational findings are examined wherever possible, often yielding good agreement for MM bond lengths. The formal bond order provides a key basis for assessing experimental and computationally derived MM bond lengths. The effects of change in the metal upon MM bond length ranges in binuclear complexes suggest trends for single, double, triple, and quadruple MM bonds which are related to the available information on metal atomic radii. It emerges that while specific factors for a limited range of complexes are found to have their expected impact in many cases, the assessment of the net effect of these factors is challenging. The combination of experimental and computational results leads us to propose for the first time the ranges and “best” estimates for MM bond distances of all types (Ti–Ti through Zn–Zn, single through quintuple).

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Section: Iron–iron Bondsmentioning

confidence: 98%