Stable heavier cyclonona-۳,۵,۷-t rienylidene congene rs and its halogenated derivatives, at DFT

In ord er to stabilize metallylenes enou gh to be isolated, some thermodynamic or kinetic stabilization of th e reactive vacant p-orbital is req uired. We h ave alread y are studied the largest cyclic C۹ H۱۰ carbene, and divalent analogues of group ۱۴ elements, along with the halog enated derivatives at the (...)positions of the parent divalent elements at DFT. Particularly, we show the energies of singlet and triplet states of C۸H۱۰M:, C۸H۶X۴M: and C۸H۸X ۲M: (M = C, Si, Ge, S n, Pb; and X = H, F, Cl, Br) as a function of the angle about the central group ۱۴ divalent atom, to deter mine the an gle at which the singlet and triplet states cross.

کلیدواژه ها:

Metallylene ، Sin glet–triplet energy gap ، DFT ، Stability.