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Properties of tetramethyleneethane (TME) as revealed by ion chemistry and ion photoelectron spectroscopy

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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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Clifford, EP
Wenthold, PG
Lineberger, WC
Ellison, GB
Wang, CX
Grabowski, JJ
Vila, F
Jordan, KDjordan@pitt.eduJORDAN
Date: 1 January 1998
Date Type: Publication
Journal or Publication Title: Journal of the Chemical Society. Perkin Transactions 2
Number: 5
Page Range: 1015 - 1022
DOI or Unique Handle: 10.1039/a707322d
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0300-9580
Date Deposited: 29 Mar 2013 15:46
Last Modified: 02 Feb 2019 15:56
URI: http://d-scholarship.pitt.edu/id/eprint/17895

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