Electronic structures, bonding aspects and photophysical properties of N-heterocyclic carbene manganese complexes: DFT and TDDFT exploration
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Here we explored the influence of axial ligands on the structural, electronic, and photophysical properties of Mn(II)(TPP)(1,3-Me2Imd)(L) complexes, where L = -NH3, -OCH3, -SH, -Cl, and -NO2, using density functional theory (DFT) and time-dependent DFT (TDDFT)... ...
