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- W2000289992 abstract "Gas-phase photoelectron spectroscopy and density functional theory have been utilized to investigate the interactions between the p orbitals of dithiolate ligands and d orbitals of titanium in bent titanocene complexes as minimum molecular models of active site features of pyranopterin Mo/W enzymes. The compounds Cp(2)Ti(S-S) [where (S-S) is 1,2-ethenedithiolate (S(2)C(2)H(2)), 1, 1,2-benzenedithiolate (bdt), 2, or 1,3-propanedithiolate (pdt), 3, and Cp(-) is cyclopentadienyl] provide access to a formal 16-electron d(0) electronic configuration at the metal. A dithiolate-folding-effect involving an interaction of metal and sulfur orbitals is demonstrated in complexes with arene- and enedithiolates. This effect is not observed for the alkanedithiolate in complex 3." @default.
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- W2000289992 date "2004-11-13" @default.
- W2000289992 modified "2023-10-11" @default.
- W2000289992 title "Electronic Structure of Bent Titanocene Complexes with Chelated Dithiolate Ligands" @default.
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- W2000289992 doi "https://doi.org/10.1021/ic049207+" @default.
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