Chemistry Journal of Moldova

INFLUENCE OF AXIAL METHOXO AND HYDRIDE LIGANDS ON THE STRUCTURAL AND ELECTRONIC PROPERTIES OF COBALT PORPHYRIN COMPLEXES: A DFT AND NBO STUDY

Author(s):

Anan Haj Ichia Arisha


Field: Physical chemistry and chemical physics
Type: Research paper
Pages:
Keywords:

methanol activation, cobalt complexe, spin density, frontier molecular orbital.


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Abstract (PDF)
Graphycal Abstract: DFT and NBO analyses reveal how axial methoxo and hydride ligands, together with overall charge, reshape cobalt porphyrin geometry, donor-acceptor bonding, spin distribution, and frontier orbitals. Methoxo coordination is charge-sensitive, whereas hydride bonding remains structurally robust but electronically reorganized upon reduction.


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