CO2 is a product of fossil fuel combustion and major greenhouse gas. In order to develop better methods of CO2 sequestration and emissions reduction, the possibility of CO bond activation in CO2 by transition metals deserves consideration. Experimental and theoretical data is presented for the gas phase reactions of Ta and Nb mono and dications with CO2. The potential energy surfaces of these reactions were studied at the DFT and CAS-SCF levels using the LANL2DZ and LANL2TZ ECP for the metals and tripple ? basis sets were used for all other atoms.  The spin crossings of the reactions (quintet to triplet or quartet to doublet) and the energetics of these reactions will be presented

Activation of the CO bond in CO<sub>2</sub> by Ta and Nb mono and dications

240th National Meeting (2010)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Activation of the CO bond in CO2 by Ta and Nb mono and dications

Activation of the CO bond in CO₂ by Ta and Nb mono and dications