Molecular orbital studies of organometallic hydride complexes. 1

Tan-Yun Cheng, Bruce S. Brunschwig, and R. Morris Bullock ... Legzdins , Frederick W. B. Einstein , Anthony C. Willis , Bruce E. Bursten , Michael G. ...
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J . Am. Chem. SOC.1984, 106, 2554-2558

2554

Molecular Orbital Studies of Organometallic Hydride Complexes. 1. Acidic vs. Hydridic Behavior of Some (q5-C5H5)MLnHSystems Bruce E. Bursten* and Michael G. Gatter Contribution from the Department of Chemistry, The Ohio State University, Columbus, Ohio 43210. Received July 28, 1983

Abstract: Fenske-Hall molecular orbital calculations have been used to investigate the acidic vs. hydridic nature of several organometallic hydride complexes. The acidic behavior of CPW(CO)~H(Cp = v5-CsHs)vis-&vis the hydridic behavior of CpW(NO),H is explained by a comparison of the orbital energeticsof the conjugate bases of the Cr analogues. For CpCr(CO)