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• W2019148896 abstract "Ab initio calculations at the SCF and Cl level have been carried out for the singlet ground state of ortho-benzyne (1,2,-dehydrobenzene) at a variety of C2v molecular geometries. The principal features of the equilibrium geometry are: (1) an “acetylenic” C1C2 bond (1.22 Å): (2) a C4C5 bond slightly elongated (1.42 Å) with respect to benzene; (3) no elongation of the C2C3 and C1C6 bonds, due to the high s-character and angular deviation of the hybrid orbitals. Extended basis SCF calculations lead to an estimate of ≈ 120 kcal/mole for the ΔH298°f of o-benzyne." @default.
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• W2019148896 date "1973-01-01" @default.
• W2019148896 modified "2023-09-23" @default.
• W2019148896 title "The equilibrium geometry, electronic structure and heat of formation of ortho-benzyne" @default.
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• W2019148896 doi "https://doi.org/10.1016/0009-2614(73)80428-2" @default.
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