Insights into oxidovanadium (3,4,5-trimethoxyphenyl) porphyrin: A comprehensive study of synthesis, crystal structure, Hirshfeld surface analysis and computational studies

Abstract

The synthesis of Oxidovanadium 5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl) porphyrin [VO(T(OMe)3PP)], complex 1, was successfully achieved and its structure was confirmed through single crystal analysis. This analysis revealed a deformed octahedral structure caused by the vanadium cation's interaction with six components, which includes a vanadyl oxygen atom. It is interesting that an oxygen atom from a methanol solvent molecule was discovered to fill an axial position in the arrangement. Further investigation involved the use of fingerprint plots and Hirshfeld surface analysis with dnorm mapping of complex 1. Significantly, interactions like H⋯H (62.4 %), O⋯H (11.8 %)/H⋯O (10.4 %), and C⋯H (7.4 %)/H⋯C(5.9 %) were emphasized in the Hirshfeld surface analysis. In addition, the Density Functional Theory (DFT) investigations, shows the HOMO-LUMO energy gap determined through experimentation in solvent closely correlated with the theoretically calculated energy difference of 0.96 eV for complex 1. Finally, Molecular Electrostatic Potential (MEP) analysis were performed.