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[CH2=C(CH3)-C(CH2)2]- and [(CH2)2C-C(CH2)2]- 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] 1A and the excited ã state as [TME] 3B1. The energy separation between these states is about 2 kcal mol-1; ΔE[ã 3B1 ← X̃1A] ≅ 0.1 eV. The experimental electron affinities of the neutrals are: Eea[CH2=C(CH3)-C(CH2)2] = 0.654 ± 0.010 eV and Eea[(CH2)2C-C(CH2)2] = 0.855 ± 0.010 eV. The experimental gas phase acidities are: ΔacidH298[CH2=C(CH3)-C(CH 2)CH2-H] = 388 ± 3 kcal mol-1 and ΔacidH298[(CH2)2C-C(CH 2)-CH2-H] = 388 ± 4 kcal mol-1. These findings can be used to establish the bond energies and heats of formation: DH298[CH2=C(CH3)-C(CH2)CH 2-H] = 90 ± 3 kcal mol-1 and ΔfH298[(CH2)2C-C(CH 3)=CH2] = 48 ± 3 kcal mol-1; DH298[(CH2)2C-C(CH2)CH 2-H] = 94 ± 4 kcal mol-1 and ΔfH298[(CH2)2C-C(CH 2)2] = 90 ± 5 kcal mol-1.
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