Abstract
Gauge including magnetically induced ring current (GIMIC) calculations on the chelate rings of o-benzoquinonediimine (bqdi) in [M(bqdi)2F2] (M = Ru, Os) gives significant negative current. It implies an antiaromatic character. Excited transition state-natural orbital chemical valence (ETS-NOCV) gives a back donation from d-orbital to the ligand antibonding π* orbital. It shows Craig-Möbius type orbital arrangement containing (4n + 2)π electrons. The current pathways of the chelate rings are visualized using the line integral convolution (LIC) and streamline plots. To the best of my knowledge, this is the first report of an antiaromatic Craig-Möbius metal chelate ring by ab initio calculation.
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