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Elongated Hj complex

Despite the massive number of theoretical studies on complexes, there are few that properly model elongated Hj complexes. " These complexes are notorious for the problems encounteed at sophisticated theoretical levels when trying to reproduce the geometry of the elongated Hj ligand. Decomposition of the components of the interaction energy between [Os(NH3)4Cl] and Hj at the equilibrium geometry of [Os(NH3)4Cl(H—H)] = 1.40 A) demonstrates that... [Pg.97]

Figure 4.17. Qualitative reptesentation of the potential energy of H-H stretching in hypothetical structures for an Os-Hj complex (I, left-side curves) and a ds-r ydride (II, right-side curves). A and B correspond to small electronic coupling where both tautomers may exist, and C represents strong coupling leading to an elongated Hj complex. Reprinted with permission from Craw et oL Copyright 1994 American Chemical Society. Figure 4.17. Qualitative reptesentation of the potential energy of H-H stretching in hypothetical structures for an Os-Hj complex (I, left-side curves) and a ds-r ydride (II, right-side curves). A and B correspond to small electronic coupling where both tautomers may exist, and C represents strong coupling leading to an elongated Hj complex. Reprinted with permission from Craw et oL Copyright 1994 American Chemical Society.
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Elongator complex

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