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It was found that the coordination complexes of 1\u2009:\u20091 composition (dyads) are formed in toluene. The spectral properties, the chemical structures and redox behavior of the dyads were described using <jats:sup>1<\/jats:sup>H NMR, IR, ESR spectroscopy and cyclic voltammetry, respectively. The dynamic processes and the characteristics in the excited state of the dyads were obtained using the femtosecond transient absorption spectroscopy method. Density functional theory (DFT), time\u2010dependent DFT methods were used to elucidate the dyad electronic structures and to establish the differences in their frontier molecular orbitals. The analysis of the lambda parameter and the distance of hole\u2010pair interaction was indicated more favorable charge transfer between the macrocycle and the axial PyAn fragment in (AcO)(PyAn)MnTAP. The calculated values of the zero\u2010field splitting parameters D and E\/D, together with the g tensors of the lowest spin\u2010orbit state for (AcO)MnTPP and (AcO)(PyAn)MnTPP were obtained using the combination of DFT and Multireference Perturbation Theory (CASSCF\/NEVPT2) simulations. The data obtained develop the fundamental basis in the field of photovoltaics and show the prospects for the study of molecular systems of this class.<\/jats:p>","DOI":"10.1002\/asia.202400095","type":"journal-article","created":{"date-parts":[[2024,5,3]],"date-time":"2024-05-03T04:48:54Z","timestamp":1714711734000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Axial Coordinated Manganese(III) Porphyrin\/Tetraazaporphyrin \u2013 4\u2010(10\u2010phenylanthracen\u20109\u2010yl)Pyridine Dyads: Self\u2010Assembly, Structure and Spectral Properties in Ground and Excited States"],"prefix":"10.1002","volume":"19","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7795-4561","authenticated-orcid":false,"given":"Ekaterina N.","family":"Ovchenkova","sequence":"first","affiliation":[{"name":"G.A. 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