Electronic structure and interaction in CH@C: a first-principle investigation.

CH@C was the first example within which an organic molecule has been embedded in C. CH can rotate freely in the molecular cage, and the carbon skeleton structure of the C has no obvious deformation. The electronic structure of CH@C and interaction between C and CH were studied under quantum mechanical calculation method. The different reaction sites on C-C bonds in C and the weak Van der Waals interaction between CH and C were shown clearly. These results and the orbital interaction between CH and C were helpful for understanding and further application of this unique biggest organic molecule CH contained in C structure so far.