Structural Characterization and Theoretical Calculations of <i>cis</i>‐Dioxo(N‐salicylidene‐2‐aminophenolato)(ethanol)molybdenum(VI) Complexes MoO₂(SAP)(EtOH) (SAP = N‐salicylidene‐2 aminophenolato)

Abstract

Abstract The crystal structure of MoO 2 (SAP)(EtOH) is reported for the first time. The compound crystallizes in the monoclinic crystallographic system ( P 2 1 / n , a = 11.0923(3) Å, b = 6.9590(2) Å, c = 19.4499(5) Å, β = 94.458(1)°, V = 1496.82(7) Å 3 , Z = 4). The molybdenum atom adopts a distorted octahedral arrangement with cis Mo=O bonds, typical for cis ‐dioxomolybdenum(VI) complexes. The ethanol ligand is situated trans to one oxido ligand. Theoretical calculations in the gas phase were performed to examine the relative stability of MoO 2 (L)(EtOH) and the [MoO 2 (L)] 2 dimeric form (L = SAP, SAE).