Computational studies on insertion reaction of germynes

This paper describes theoretical studies on the insertion reaction of germynes XC ≡ GeY (X,Y=H, Cl and F) at the carbon site into a C-H bond of CH₄ performed at the QCISD(T)/6-311G**//QCISD/6- 31G* level of theory. This work was inspired by the observation by Sakamoto, Kira, and coworkers on the carbene-like reaction mode for stannyne (RC≡SnR′). Due to the limitation in the computation for the tin atom, the study was carried out on germyne compounds instead. We found that the valence state of the germyne moiety in the transition state and reaction product can be well represented by the triplet germyne. It has a bifunctional electronic structure of a triplet cabene joined to a singlet germylene (Structure 1).