Add time:09/03/2019         Source:sciencedirect.com

We performed comparative DFT study, including Natural Bond Orbitals (NBO) analysis, of the binding energies between all the first-row transition metals Mn+ (M = Sc–Zn) and two ligands of the similar type: porphine, P2−, and its completely P-substituted counterpart, P(P)42−. The main findings are as follows: (i) complete substitution of all the pyrrole nitrogens with P-atoms does not affect the ground spin state of metalloporphyrins; (ii) generally, for the MP(P)4 compounds the calculated HOMO/LUMO gaps and optical gaps are smaller than for their MP counterparts; (iii) the trends in the change of the binding energies between Mn+ and P(P)42−/P2− are very similar for both ligands. The complete substitution of the pyrrole nitrogens by the P-atoms decreases the Mn+-ligand binding energies; all the MP(P)4 compounds studied are stable according to the calculated Ebind values and therefore can be potentially synthesized.

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