Ethylenedione : An intrinsically short-lived molecule

Schroder, D., Heinemann, C., Schwarz, H., Harvey, J. N., Dua, S., Blanksby, Stephen J., & Bowie, J. H. (1999) Ethylenedione : An intrinsically short-lived molecule. Chemistry-a European Journal, 4(12), pp. 2550-2557.

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Abstract

Ethylenedione C2O2 is one of the elusive small molecules which have remained undetected even after numerous attempts with different experimental techniques, This is surprising, since theoretical studies predicted the triplet state of C2O2 to be stable towards spin-allowed dissociation and hence long-lived. Here we report a comprehensive study of charged and neutral ethylenedione by means of charge reversal and neutralization -reionization mass spectrometry. These experimental results, in conjunction with theoretical calculations, suggest that neutral ethylenedione is intrinsically short-lived rather than being elusive, Both the singlet and triplet states of C2O2 are predicted to dissociate rapidly into two ground-state CO molecules, and for the triplet species, this dissociation involves facile curve-crossing to the singlet surface within a few nanoseconds.

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ID Code: 71276
Item Type: Journal Article
Refereed: Yes
Additional URLs:
Keywords: ab initio calculations, ketones, mass spectrometry, spin crossover, reionization mass-spectrometry, lowest energy point, gas-phase, carbon-monoxide, wave-functions, radical-anion, generation, ions, chemistry, abinitio
DOI: 10.1002/(sici)1521-3765(19981204)4:12<2550::aid-chem2550>3.0.co;2-e
ISSN: 1521-3765 (online) 0947-6539 (print)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 1998 WILEY-VCH Verlag GmbH, D-69451 Weinheim, Fed. Rep. of Germany.
Deposited On: 09 May 2014 01:57
Last Modified: 09 May 2014 01:57

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