Fig. 2: (5Cp)aluminylene 1. | Nature Chemistry

Fig. 2: (5Cp)aluminylene 1.

From: A lithium–aluminium heterobimetallic dimetallocene

Fig. 2

a, Synthesis of aluminylene 1. b, The molecular structure of 1 in the crystal (displacement ellipsoids at 50% probability level, hydrogen atoms omitted for clarity, iPr groups drawn as ball-and-stick models). Selected experimental and theoretical [M06-2X/def2-SVP] bond lengths: Al1–Cpcent: 196.71(6) [199.1] pm. c, Selected Kohn–Sham frontier molecular orbital contours of 1 (M06-2X/def2-TZVPP//M06-2X/def2-SVP; isodensity 0.05 a.u.). ε, orbital energy.

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