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. Author manuscript; available in PMC: 2016 Nov 2.
Published in final edited form as: Inorg Chem. 2014 Dec 21;54(1):273–279. doi: 10.1021/ic502414r

Figure 6.

Figure 6

ORTEP representation of (tmtaa)Rh-FeCp(CO)2 (9) structure from single crystal X-ray diffraction with thermal ellipsoids shown on non-hydrogen atoms at 50% probability level, hydrogen atoms shown as open circles, and energy minimization by DFT computations (B3LYP, 3-21G/6-31G*). A table of selected internuclear distances observed in the molecular structure and calculated by DFT is also included.