Crystal and molecular structure of the nickel(II) complex with the pentadentate ligand bis(salicylidene-.gamma.-iminopropyl)methylamine

Orioli, Pierluigi; Vaira, Massimo Di; Sacconi, L.

doi:10.1021/ic50097a023

Cited by 42 publications

(1 citation statement)

References 11 publications

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“…The 3D structure of NiSAL-MeDPT was obtained from the CCDC (accession number 1254189, ID: SAIMNI10) . The structure was subjected to refinement at the DFT level of theory, with the B3LYP functional − using Ahlrichs polarized basis set def2-TZVP , and Grimme’s dispersion correction D3. , The resolution of identity approximation , was employed with auxiliary basis set def2-TZVP/J in order to speed up the calculations.…”

Section: Methodsmentioning

confidence: 99%

A Quantum Chemistry View on Two Archetypical Paramagnetic Pentacoordinate Nickel(II) Complexes Offers a Fresh Look on Their NMR Spectra

et al. 2021

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Quantum chemical methods for calculating paramagnetic NMR observables are becoming increasingly accessible and are being included in the inorganic chemistry practice. Here, we test the performance of these methods in the prediction of proton hyperfine shifts of two archetypical high-spin pentacoordinate nickel(II) complexes (NiSAL-MeDPT and NiSAL-HDPT), which, for a variety of reasons, turned out to be perfectly suited to challenge the predictions to the finest level of detail. For NiSAL-MeDPT, new NMR experiments yield an assignment that perfectly matches the calculations. The slightly different hyperfine shifts from the two “halves” of the molecules related by a pseudo-C 2 axis, which are experimentally divided into two well-defined spin systems, are also straightforwardly distinguished by the calculations. In the case of NiSAL-HDPT, for which no X-ray structure is available, the quality of the calculations allowed us to refine its structure using as a starting template the structure of NiSAL-MeDPT.

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