Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c01093
Abstract: The relative stability of the singlet, triplet, and quintet spin states of iron(II) porphyrin (FeP) represents a challenging problem for electronic structure methods. While it is currently accepted that the ground state is a triplet,… read more here.
Keywords: quintet; correlation; functional approximations; orbital functional ... See more keywords
A Synthetically Tunable System To Control MLCT Excited-State Lifetimes and Spin States in Iron(II) Polypyridines.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.7b00700
Abstract: 2,2':6',2″-Terpyridyl (tpy) ligands modified by fluorine (dftpy), chlorine (dctpy), or bromine (dbtpy) substitution at the 6- and 6″-positions are used to synthesize a series of bis-homoleptic Fe(II) complexes. Two of these species, [Fe(dctpy)2]2+ and [Fe(dbtpy)2]2+,… read more here.
Keywords: state; synthetically tunable; excited state; tunable system ... See more keywords