TITLE

Exotic isomers of dicyanoacetylene: A density functional theory and ab initio study

AUTHOR(S)
Kołos, Robert
PUB. DATE
August 2002
SOURCE
Journal of Chemical Physics;8/1/2002, Vol. 117 Issue 5, p2063
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Prospects for the existence and detection of yet unknown dicyanoacetylene (NCCCCN) isomers are discussed, based on quantum-chemical calculations for linear, hexagonal and branched C[sub 4]N[sub 2] structural variants. It is concluded that apart from dicyanoacetylene itself and its two already discovered isomers, NCCCNC and CNCCNC, at least two other species are of importance: linear CCCNCN and Y-shaped CC(CN)CN (dicyanovinylidene). Combined CCSD(T) and MP4 calculations predict CC(CN)CN and CCCNCN to be 57 kcal/mol and 66 kcal/mol less stable than dicyanoacetylene, respectively. The height of the energy barrier for dicyanoacetylene ← dicyanovinylidene isomerization is about 5 kcal/mol. Density functional theory calculations indicate that CCCNCN should give rise to prominent IR absorption bands, two orders of magnitude stronger than those of dicyanoacetylene.
ACCESSION #
6985616

 

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