Molecular Engineering to Tune Functionality: The Case of Cl-Substituted [Fe(terpy)₂]².

ABSTRACT: The properties of transition-metal complexes and their chemical dynamics can be effectively modified with ligand substitutions, and theory can be a great aid to such molecular engineering. In this paper, we first theoretically explored how substitution with a Cl atom at different positions of the terpyridine ligand affects the electronic structure of the [Fe(terpy)₂]²⁺ complex. We found that besides the substitution at position 4', the next most promising candidate to cause substantial electronic effects is that where the side pyridine ring is substituted at position 5 (β). Therefore, next, we examined in detail the Fe(II) complexes of the 5-chloro and 5,5″-dichloro derivatives of terpy, theoretically and experimentally, to reveal how these substitutions modify the gr

SUBMITTER: Papp M 

PROVIDER: S-EPMC10131222 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature