Abstract
Energy differences, ΔXs–t (X = E, H and G) [ΔXs –t = X(singlet) − X(triplet)] between singlet (s) and triplet (t) states of C8H6M (M = C, Si, Ge, Sn and Pb) were calculated at B3LYP/6–311+G*. The DFT calculations indicated that the ΔGs–t between singlet (s) and triplet (t) states of C8H6M increased from M = C to M = Pb. The ΔGs–t of C8H6M was compared with its analogues, C4H4M, through replacement of heavy atoms from M = C to M = Pb. Configurations of the electrons in orbitals (σ2 or π2) for the singlet state of C8H6M are discussed.
Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file.
GRAPHICAL ABSTRACT