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The simulations were performed based on Density Functional Theory (DFT) with extended geometric and electronic structure analyses of each reaction step. Moreover, the reaction pathways were investigated in different spin states. The Spin Crossover (SCO) phenomenon was found to play an important role in the kinetics of the reaction in the presence of POR and POR\u2010O. Harmonic Oscillator Model of Aromaticity (HOMA) index was applied for different spin states to estimate the aromaticity changes of the pyrrole rings in the Ru\u2010porphyrin complexes. In order to characterize the nature of bonding, the Natural Bond Orbitals (NBO) analysis including the Wiberg Bond Index (WBI) and Natural Population Analysis (NPA) was carried out. Finally, the Non\u2010Covalent Interactions (NCI) index was employed to gain insight into interactions between the components of the reaction. It was found that the non\u2010covalent interactions cannot be neglected in the studied reaction paths.<\/jats:p>","DOI":"10.1002\/cphc.202300499","type":"journal-article","created":{"date-parts":[[2023,10,24]],"date-time":"2023-10-24T23:15:46Z","timestamp":1698189346000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Partial Methane Oxidation to Methanol on Ru\u2010Porphyrins \u2013 on the Role of Non\u2010Innocent Ligands and Spin Crossover"],"prefix":"10.1002","volume":"24","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8090-9721","authenticated-orcid":false,"given":"Beata","family":"Kizior","sequence":"first","affiliation":[{"name":"Wroc\u0142aw University of Science and Technology Faculty of Chemistry  ul. 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