Neutral and reduced Roussin's red salt ester [Fe(2)(mu-RS)(2)(NO)(4)] (R = n-Pr, t-Bu, 6-methyl-2-pyridyl and 4,6-dimethyl-2-pyrimidyl): synthesis, X-ray crystal structures, spectroscopic, electrochemical and density functional theoretical investigations.

ABSTRACT: A series of Roussin's red salt esters [Fe(2)(micro-RS)(2)(NO)(4)] (R = n-Pr (), t-Bu (), 6-methyl-2-pyridyl () and 4,6-dimethyl-2-pyrimidyl ()) were synthesized by the reaction of Fe(NO)(2)(CO)(2) with thiols or thiolates. Complexes were characterized by IR, UV-vis, (1)H-NMR, electrochemistry, and single-crystal X-ray diffraction analysis. The IR spectra of complexes display one weak and two strong NO stretching frequencies (nu(NO)) in solution, but only two strong nu(NO) in the solid. Density functional theoretical (DFT) calculations using complex as model suggest that two spatial isomers of these complexes bear a 3 kcal energy difference in solution. Frequency calculations of the two isomers provide insight on the origin of the vibrational bands and explain the IR observation of complexe

SUBMITTER: Wang R 

PROVIDER: S-EPMC2761738 | biostudies-literature | 2009 Feb

REPOSITORIES: biostudies-literature