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The evaluation of singlet-triplet separations for [W2(μ-H)(μ-Cl)Cl4(μ-dppm)2] and [W2(μ-H)2 (μ-O2CC6H5)2(P(C6H5)3)2] based on P NMR and crystallographic data |
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| Authors: | Kathryn M. Carlson-Day Thomas E. Concolino Judith L. Eglin Chun Lin Tong RenEdward J. Valente Jeffrey D. Zubkowski |
| Affiliation: | Department of Chemistry, Mississippi State University, Mississippi State, MS 39762, U.S.A. Department of Chemistry, Florida Institute of Technology, Melbourne, FL 32901, U.S.A. Department of Chemistry, Mississippi College, Clinton, MS 39058, U.S.A. Department of Chemistry, Jackson State University, Jackson, MS 39217, U.S.A. |
| Abstract: | The singlet-triplet separations for the edge-sharing bioctahedral (ESBO) complex W2(μ-H)(μ-Cl)(Cl4(μ-dppm)2 · (THF)3 (II) has been studied by 31P NMR spectroscopy. The structural characterization of [W2(μ-H)2(μ-O2CC6H5)2Cl2(P(C6H5)3)2] (I) by single-crystal X-ray crystallography has allowed the comparison of the energy of the HOMOLUMO separation determined using the Fenske-Hall method for a series of ESBO complexes with two hydride bridging atoms, two chloride bridging atoms and the mixed case with a chloride and hydride bridging atom. The complex representing the mixed case, [W2(μ-H)(μ-Cl)Cl4(μ-dppm)2 · (THF)3] (II), has been synthesized and the value of −2J determined from variable-temperature 31P NMR spectroscopy. |
| Keywords: | metal-metal bonds edge-sharing bioctahedral single-triplet separation |
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