Cyanomethylidyne: a reactive carbyne radical

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Jian WangChia-Chung Sun

Abstract

The cyanomethylidyne radical (CCN) has been a long-standing subject of extensive structural and spectroscopic studies. However, its chemical reactivity has received rather little attention. Recently, we studied the reaction of CCN with the simplest alkane, CH4, which follows a mechanism of carbyne insertion-dissociation rather than that of direct H abstraction proposed by a recent experimental study. However, we are aware that alkanes like CH4 bear no electron lone pairs and thus are not ideal diagnostic molecules for distinguishing between the carbyne-insertion and H-abstraction mechanisms. Hence, we chose a series of sigma-bonded molecules HX (X=OH, NH2, and F) which bear electron lone pairs and are better diagnostics for carbyne-insertion behavior. The new results at the CCSD(T)/6-311+G(2df,p)//B3LYP/6-311G(d,p)+ZPVE, CCSD(T)/aug-cc-pVTZ//B3LYP/6-311G(d,p)+ZPVE, G2M(CC1), and MC-QCISD//B3LYP/6-31G(d)+ZPVE levels definitively confirm the carbyne-insertion behavior of the CCN radical towards HX. In addition, we make the first attempt to understand the reactivity of the CCN radical toward pi-bonded molecules, using the CCN+C2H2 model reaction. This reaction involves carbenoid addition to the C[triple chemical bond]C bond withou...Continue Reading

References

Jun 12, 2003·Chemical Reviews·Marc FontecaveEtienne Mulliez
Dec 11, 2003·Chemical Reviews·John J OrlandoTimothy J Wallington
Apr 1, 2005·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jian WangChia-chung Sun
Jul 13, 2006·The Journal of Physical Chemistry. a·Igor V TokmakovMing C Lin

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Citations

Aug 10, 2011·Proceedings of the National Academy of Sciences of the United States of America·George CooperYi Wang
Oct 21, 2011·The Journal of Chemical Physics·J Grant HillKirk A Peterson
Jul 10, 2010·Proceedings of the National Academy of Sciences of the United States of America·Hiroshi Imanaka, Mark A Smith
Aug 19, 2006·Journal of Computational Chemistry·Jian WangChia-Chung Sun
Jul 10, 2017·The Journal of Chemical Physics·Gustavo A GarciaJean-Christophe Loison
Oct 3, 2019·Physical Chemistry Chemical Physics : PCCP·Dianailys Nuñez-ReyesMichel Dobrijevic
Mar 17, 2015·The Journal of Physical Chemistry. a·James W StubbingKevin M Hickson

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