Fig. 3: Comparison of DFT molecular orbital and quantum theory of atoms-in-molecules molecular graphs of 4′ and 3′. | Nature Chemistry

Fig. 3: Comparison of DFT molecular orbital and quantum theory of atoms-in-molecules molecular graphs of 4′ and 3′.

From: Valence-delocalized trithorium nanocluster superatoms with open-shell exalted diamagnetism

Fig. 3

a, The highest, singly occupied molecular orbital of the [{(η8-C8H8)Th(μ-Cl)2}3]– anion component of 4M (4′). b, The highest, doubly occupied molecular orbital of the model [{Th(η8-C8H8)(μ3-Cl)2}3(K)2] of 3 (3′), with potassium cations omitted for clarity. c, Molecular graph of 4′. d, Molecular graph of 3′. The molecular orbitals are plotted at the 0.05 isosurface level, and the molecular graphs are plotted with critical point electron density thresholds of 0.01 a.u. showing bond paths (black lines) and bond critical points (blue dots). Key: thorium, green; chlorine, magenta; carbon, grey; hydrogen, white.

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