Abstract
Energy differences, ΔX s−t (X = E, H, and G) (ΔX s−t = X(singlet) − X(triplet)) between singlet (s) and triplet (t) states of C12H8M were calculated at B3LYP/6-311+G*. The DFT calculations indicated that the ΔG s−t between singlet (s) and triplet (t) states of C12H8M were increased from M = C to M = Pb. The ΔG s−t of C12H8M was compared with its analogue 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 C12H8M were discussed.
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Vessally, E. Singlet-triplet splitting of divalent five-membered fused rings C12H8M (M = C, Si, Ge, Sn, and Pb): Application in nanocomplex synthesis. Russ. J. Phys. Chem. 85, 245–247 (2011). https://doi.org/10.1134/S0036024411020361
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DOI: https://doi.org/10.1134/S0036024411020361