EXAFS and spectroscopic insights into Mn, Tc, and Re-doped phthalocyanines: A multifaceted DFT study of electronic and optical properties

Phthalocyanines (Pc) are multifunctional compounds that have been investigated extensively due to their unique optical, electronic and catalytic properties. In this study, we contemplated the transition metals (Mn, Tc and Re) doped Pc framework because of the partially filled d-orbital that could facilitate the overlap of tetrapyrrollic Natom's ligand orbital and cause the improved charge transfer properties leading to the higher conductivity, broad absorption spectrum and higher catalytic activity. The Morlet wavelet transform function helped to a comprehensive understanding of the metal-Pc local coordination environment and symmetry around the absorbing atom. The localization of the electronic states corresponding to the relative Fermi energy level was identified by the projected density of states (PDOS) study. The energy gap helped elucidate the electron donation and acceptance behavior during redox reaction. The dielectric function of the metallopthalocyanines provided insights into the flexible absorption properties, specifically in the ultraviolet light and visible region that proves the designed catalysts could be a potential candidate for photoelectrochemical catalysts. Nose thermostat-assisted lagrangian algorithm-based NVT ensemble dynamics study helped to study the stability of the designed catalyst for 500 fs at 300 K controlled temperature.