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Theoretical study of the isomerization of cyanogen

✍ Scribed by K.K. Sunil; J.H. Yates; K.D. Jordan

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 511 KB
Volume: 171
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)85224-z

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✦ Synopsis

Hartree-Fock and many-body perturbation theoretical calculations are used to determine the geometries and energies of NCCN (l), CNCN (2), and CNNC (3) as well as the transition state structures for interconversion among these three isomeric species. It is found that there is a reaction path with a relatively low (0.66 eV) barrier for conversion of 3 to 1, consistent with the thermal instability of 3.

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