Clifford, EP and Wenthold, PG and Lineberger, WC and Ellison, GB and Wang, CX and Grabowski, JJ and Vila, F and Jordan, KD
(1998)
Properties of tetramethyleneethane (TME) as revealed by ion chemistry and ion photoelectron spectroscopy.
Journal of the Chemical Society. Perkin Transactions 2 (5).
1015 - 1022.
ISSN 0300-9580
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Abstract
The negative ion chemistry and photoelectron spectra of[CH =C(CH )-C(CH ) ] and [(CH ) C-C(CH ) ] have been studied. The negative ion photoelectron spectra reveal the tetramethyleneethane diradical, TME, to have two low-lying electronic states, X̃ and ã. The ground X̃ state is assigned as [TME] A and the excited ã state as [TME] B . The energy separation between these states is about 2 kcal mol ; ΔE[ã 3B ← X̃ A] ≅ 0.1 eV. The experimental electron affinities of the neutrals are: E [CH =C(CH )-C(CH ) ] = 0.654 ± 0.010 eV and E [(CH ) C-C(CH ) ] = 0.855 ± 0.010 eV. The experimental gas phase acidities are: Δ H [CH =C(CH )-C(CH )CH -H] = 388 ± 3 kcal mol and Δ H [(CH ) C-C(CH )-CH -H] = 388 ± 4 kcal mol . These findings can be used to establish the bond energies and heats of formation: DH [CH =C(CH )-C(CH )CH -H] = 90 ± 3 kcal mol and Δ H [(CH ) C-C(CH )=CH ] = 48 ± 3 kcal mol ; DH [(CH ) C-C(CH )CH -H] = 94 ± 4 kcal mol and Δ H [(CH ) C-C(CH ) ] = 90 ± 5 kcal mol . 2 3 2 2 2 2 2 2 1 1 ea 2 3 2 2 ea 2 2 2 2 acid 298 2 3 2 2 acid 298 2 2 2 2 298 2 3 2 2 f 298 2 2 3 2 298 2 2 2 2 f 298 2 2 2 2 - - 1 3 -1 1 -1 -1 -1 -1 -1 -1
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