Iron(II) Complexes with Porphyrin and Tetrabenzoporphyrin: CASSCF/MCQDPT2 Study of the Electronic Structures and UV-Vis Spectra by sTD-DFT.

ABSTRACT: The geometry and electronic structures of iron(II) complexes with porphyrin (FeP) and tetrabenzoporphyrin (FeTBP) in ground and low-lying excited electronic states are determined by DFT (PBE0/def2-TZVP) calculations and the complete active space self-consistent field (CASSCF) method, followed by the multiconfigurational quasi-degenerate second-order perturbation theory (MCQDPT2) approach to determine the dynamic electron correlation. The minima on the potential energy surfaces (PESs) of the ground (³A_2g) and low-lying, high-spin (⁵A_1g) electronic states correspond to the planar structures of FeP and FeTBP with D_4h symmetry. According to the results of the MCQDPT2 calculations, the wave functions of th

SUBMITTER: Eroshin AV 

PROVIDER: S-EPMC10138890 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature