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.

在[M（bqdi）₂ F ₂ ]（M = Ru，Os）中邻苯二醌二亚胺（bqdi）的螯合环上进行的包括磁感应环电流（GIMIC）的计算得出显着的负电流。它暗示抗芳香性。兴奋的过渡态-自然轨道化学价（ETS-NOCV）提供了从d轨道向配体反键π *轨道的反向捐赠。它显示了包含（4n + 2）个π电子的Craig-Möbius型轨道排列。使用线积分卷积（LIC）和流线图可以直观显示螯合环的当前路径。据我所知，这是从头算计算得到的抗芳香族Craig-Möbius金属螯合环的首次报道。