Recent developments involving the physiological implications of nitric oxide have spurred an intense interest in transition metal nitrosyl complexes, especially those that mimic the structures of biologically active metal nitrosyl complexes. In order to get insights on the electronic configuration, molecular orbital's interaction, and explain spectroscopic (NMR, EPR, and IR) observations, Density Functional Theory calculations were carried out on three series of metal nitrosyl complexes, Fe(NO)2(P(OCH 3)3)η2-TCNE, [Fe2(μ-RS) 2(NO)4], and [Fe(NO)2(Im-H)]4. The unusually high rotation barrier observed by NMR was explained through fragment analysis of Fe(NO)2 and TCNE. In addition, the difference of the g values between the reduced form of Roussin's red Esters and the typical dinitrosyl iron complexes is explained, for the first time, by of the difference in unpaired electron distributions between the two types of complexes, which provides the theoretical basis for the use of g value as a spectroscopic tool to differentiate these biologically active complexes.
|School:||California State University, Long Beach|
|School Location:||United States -- California|
|Source:||MAI 49/04M, Masters Abstracts International|
|Subjects:||Biochemistry, Inorganic chemistry, Physical chemistry|
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