Formation of the heterocumulene anion SCCCN- by a cyano migration from the radical anion of 1,2-dicyanoethylenedithiolate
Waters, T., Blanksby, S. J., Zhang, L. Y., & O'Hair, R. A. J. (2004) Formation of the heterocumulene anion SCCCN- by a cyano migration from the radical anion of 1,2-dicyanoethylenedithiolate. Organic & Biomolecular Chemistry, 2(2), pp. 190-194.
The anionic heterocumulene SCCCN- was generated in the gas phase by collisional activation of the radical anion of 1,2-dicyanoethylenedithiolate. The mechanism of this reaction, as well as the structures of neutral and anionic products, was investigated by hybrid density functional theory (DFT) calculations. Dissociation to form SCCCN- and SCN is proposed to occur by a radical directed cyano migration reaction, with calculations suggesting this is the lowest energy fragmentation pathway available to the precursor anion. In contrast, the even-electron protonated 1,2-dicyanoethylenedithiolate anion fragmented by loss of HCN.
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|Item Type:||Journal Article|
|Keywords:||gas-phase, interstellar chemistry, reaction-kinetics, carbon chains, cations, density, precursors, ions|
|Subjects:||Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000)|
|Divisions:||Current > Institutes > Institute for Future Environments
Current > QUT Faculties and Divisions > Science & Engineering Faculty
|Copyright Owner:||Royal Society of Chemistry|
|Deposited On:||19 Mar 2014 23:25|
|Last Modified:||23 Apr 2015 00:38|
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