Are tetrathiooxalate and diborinate bridged compounds related to oxalate bridged quadruply bonded compounds of molybdenum?
Abstract
The electronic structures of the compounds [(HCO2)3M2]2(bridge), where M = Mo and bridge is C2O42−, C2S42− or B2O4H22− are compared based on calculations employing density functional theory. The planar structure, D2h, for the oxalate and tetrathiooxalate is the ground state and the splitting of the two M2δ orbitals is found to be significantly larger for the tetrathiooxalate due primarily to the lower energy of the C2S42− LUMO, which interacts with the in-phase combination of the M2δ orbitals. An attempt to prepare the compound [(tBuCO2)3Mo2]2(μ-S2CCS2) is reported, which yielded a material that was not soluble in organic
- This article is part of the themed collection: The synergy between theory and experiment