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

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

The geometry and electronic structures of iron(II) complexes with porphyrin (<b>FeP</b>) and tetrabenzoporphyrin (<b>FeTBP</b>) in ground and low-lying excited electronic states are determined by DFT (PBE0/def2-TZVP) calculations and the complete active space self-consistent...

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Bibliographic Details
Main Authors: Alexey V. Eroshin, Andrey I. Koptyaev, Arseniy A. Otlyotov, Yury Minenkov, Yuriy A. Zhabanov
Format: Article
Language:English
Published: MDPI AG 2023-04-01
Series:International Journal of Molecular Sciences
Subjects:
CASSCF
electronic structure
electronic spectra
iron(II) porphyrin
macroheterocycles
Online Access:https://www.mdpi.com/1422-0067/24/8/7070

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https://www.mdpi.com/1422-0067/24/8/7070

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