Structural Determination of the Hexacoordinated [Zn(L)2]2+ Complex Isomer Type Using Solution-State NMR, DFT Calculations and X-ray Crystallography

The isomerism of zinc complex [Zn(L)2]2+ with tridentate ligand L having acetamide and pyridine groups on each side the central amino- nitrogen atom has been investigated by DFT calculations, liquid state NMR single-crystal X-ray diffraction. was used for obtaining ensembles low-energy conformers calculation parameters all conformers. For generated [Zn(L)2]2+, Mean Absolute Error [MAE(conf)] tested as a structural quality parameter compared MAE(Bolz) Boltzmann weighted ensembles. most populated had MAE(conf) values below 0.1 1 ppm 1H shifts 13C shifts, respectively. complex, mer- C2 symmetric isomer stable, in accordance structure [Zn(L)2]2[SiF6][BF4]2. cancellation magnetic equivalence some nuclei valid free L, when coordinated to Zn2+ cation, theoretically explained correct averaging procedure.