Perić, Berislav; Pantalon Juraj, Natalija; Štefanić, Zoran; Kirin, Srećko I. (2023) Structural Determination of the Hexacoordinated [Zn(L)2]2+ Complex Isomer Type Using Solution- State NMR, DFT Calculations and X-ray Crystallography. Crystals, 13 . ISSN 2073-4352
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Abstract
The isomerism of zinc complex [Zn(L)2]2+ with tridentate ligand L having acetamide and pyridine groups on each side of the central amino- nitrogen atom has been investigated by DFT calculations, liquid state NMR and single-crystal X-ray diffraction. DFT was used for obtaining the ensembles of low-energy conformers of L and [Zn(L)2]2+ and for the calculation of NMR parameters for all conformers. For all generated conformers of L and [Zn(L)2]2+, the Mean Absolute Error [MAE(conf)] was tested as a structural quality parameter and compared with MAE(Bolz) for Boltzmann weighted ensembles. The most populated conformers had MAE(conf) values below 0.1 and 1 ppm for 1H shifts and 13C shifts, respectively. For the [Zn(L)2]2+ complex, the mer- C2 symmetric isomer was the most stable, in accordance with the X-ray structure of [Zn(L)2]2[SiF6][BF4]2. The cancellation of the magnetic equivalence of some nuclei valid for free L, when coordinated to the Zn2+ cation, was theoretically explained by the correct averaging of NMR parameters in the calculation procedure.
| Item Type: | Article | ||||||||
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| Uncontrolled Keywords: | tridentate ligand ; zinc complex ; NMR crystallography | ||||||||
| Subjects: | NATURAL SCIENCES > Physics NATURAL SCIENCES > Chemistry |
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| Divisions: | Division of Materials Chemistry | ||||||||
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| Depositing User: | Berislav Perić | ||||||||
| Date Deposited: | 14 Apr 2023 11:00 | ||||||||
| URI: | http://fulir.irb.hr/id/eprint/7952 | ||||||||
| DOI: | 10.3390/cryst13010016 |
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