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. Author manuscript; available in PMC: 2019 Feb 19.
Published in final edited form as: Inorg Chem. 2018 Jan 31;57(4):1988–2001. doi: 10.1021/acs.inorgchem.7b02903

Figure 6.

Figure 6

DFT-optimized structures of the terminal (a, b) and bridging (c, d) hydride isomeric species including their d- (a and c) and p- (b and d) flippamer alternatives on the Me2pdt2− bridge conformation. Notations of the species are provided ([td-H1]+, [tp-H1]+, [μd-H1]+, [μp-H1]+). Important atomic labels are provided in (a and c). The Ht/μ hydride site is highlighted as a blue sphere. The CHX⋯Ht/μFed dihydrogen contacts within 3 Å are shown, with HX highlighted as purple spheres. The relative energy ranges provided are based on the values given in Table S3.