Title of article :
Theoretical design of singlet localized σ-diradicals: C(MH2)3C (M = Si, Ge, Sn, Pb)
Author/Authors :
Wang، نويسنده , , Yong and Ma، نويسنده , , Jing and Inagaki، نويسنده , , Satoshi، نويسنده ,
Abstract :
Some localized singlet 1,3-σ-diradicals, C(MH2)3C, (M = Si, Ge, Sn, Pb) were theoretically designed by the orbital phase theory and density functional theory calculations. The bicyclic carbon-centered singlet diradicals were more stable than the lowest triplets. Except for M = C, σ-bonded isomers were not located for 1,3-σ-diradicals. 1,4-σ-diradicals, C(M2H4)3C, also had singlet ground states, but they were less stable than σ-bonded isomers.
