Monomeric and Tetrameric Forms of Petroporphyrin VO-EtioP-III: Effect of Solid-State Aggregation on Electronic Absorption Spectra
Аннотация
Recently, we have reported solid-state structure of vanadyl etioporphyrin-III (VO-EtioP-III) and its strong impact on the electronic absorption spectra [doi: 10.1002/slct.202303271]. VO-EtioP-III is one of the most abundant petroporphyrins, so issues related to its identification by optical methods in monomeric and aggregated forms require more detailed study. Here, the quantum chemical calculations of electronic structure of VO-EtioP-III as a single molecule and as a tetramer, geometry of which coincides with the unit cell, were used to assess the relationship between crystal packing and absorption spectra.
Литература
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