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