AmericanChemicalSociety.com

During the period 9/1/08-8/31/09, research continued in the area of high-energy carbon-nitrogen molecules. The emphasis for this year’s research was on high-energy rings and chains.

Considering that the reaction N6 (ring) --> 3 N2 proceeds with little to no barrier, a study was carried out on heterocyclic six-membered rings to determine which substitution patterns lead to stable molecules. That study revealed molecules N6C2 and N8C2, both containing hexagons of carbon and nitrogen, with high stability with respect to N2 loss dissociation reactions.

The N6C2 molecule from the previous study was then used as a monomer for an N12C4 dimer with favorable structural and stability properties. Various metal ions were bound to various sites on the N12C4 structure to determine the most favorable binding interactions. The positively charged ions were most attracted to sites that provided both (1) high proximity to negatively polarized nitrogen atoms and (2) high structural flexibility to allow the metal ions to customize the shape of the local binding site.

Last year’s N4C2 study was also extended to larger molecules NxC2 that have a higher percentage by mass of nitrogen. Heats of formation for a series of open chains from x=4-12 were calculated, and a linear trend was determined that would allow accurate estimates to be made for the heats of formation for even longer chains.