화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.121, No.38, 7191-7196, 2017
Cryo IR Spectroscopy of [Hemin](+) Complexes in Isolation
We present cryo IR spectra of isolated [Hemin](+) adducts with CO, N-2, and O-2 ([Hemin(CO)(1)](+), [Hemin(CO)(2)](+), [Hemin(N-14(2))](+), [Hemin(N-15(2))](+), and [Hemin(O-2)](+)). Well resolved bands allow for the elucidation of structure and spin multiplicity in conjunction with density functional (DFT) calculations. There is a quartet spin state for the N-2 and CO adducts and a sextet spin state for the O-2 adduct, where the O-2 retains its triplet state. The double CO adsorption induces significant changes in the vibrational patterns of the IR spectra, which we take as strong evidence for a spin quenching into a doublet. Our study characterizes [Hemin](+), which is the Fe3+ oxidation product of heme that is of ubiquitous presence in hemeproteins.