Structure and spin state of nonheme Fe^IVO complexes depending on temperature: predictive insights from DFT calculations and experiments.

ABSTRACT: The spin states (S = 1 and S = 2) of nonheme Fe^IVO intermediates are believed to play an important role in determining their chemical properties in enzymatic and biomimetic reactions. However, it is almost impossible to investigate the spin state effect of nonheme Fe^IVO species experimentally, since Fe^IVO models having the S = 1 and S = 2 spin states at the same time neither exist nor can be synthesized. However, recent synthesis of an Fe^IVO complex with an S = 1 spin state (triplet), [(Me₃NTB)Fe^IVO]²⁺ (1), and a structurally similar Fe^IVO complex but with an S = 2 spin state (quintet), [(TQA)Fe^IVO]²⁺ (2), has allowed us to co

SUBMITTER: Lee NY 

PROVIDER: S-EPMC5609531 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature