DFT study of the reaction between CO2 and NaNH2

Data to support article: Mechanism of CO2 capture in a nanostructured sodium amide encapsulated in porous silica Mi Tiana, Antoine Buchardb, Stephen Wellsa, Yanan Fangc, Laura Torrente-Murcianod, Antony Nearchoub, Zhili Dongc, T. J. Whitec, Valeska P. Tinga* and Asel Sartbaevab* a.Department of Chemical Engineering, University of Bath, Bath BA2 7AY, United Kingdom. b.Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom. c.School of Materials Science and Engineering, Nanyang Technological University, Singapore d.Department of Chemical Engineering and Biotechnology, University of Cambridge, Cambridge CB2 3RA, United Kingdom. DFT study: - The DFT optimised geometries and computed free enthalpies of carbon dioxde, sodium amide, and intermediate sodium carbamate species were used to calculate the thermodynamics of the overall reaction. - Transition states for the attack of sodium amide onto CO2 were also calculated. These were augmented by IRC calculations to confirm the identity of the reaction. rM062X/6-311++G(d,p) opt(MaxCycles=500,MaxStep=500,cartesian,verytight) freq integral=grid=ultrafinegrid Content: - Gaussian09 rev C.01 output files