Binuclear transition states for cyclohexene-oxide/CO2 polymerisations

Antoine Buchard, Charlotte K. Williams and Henry S. Rzepa

Web-enhanced Table.a Polymerisation sequence between initiatior + Two cycles of CO2 + Cyclohexene oxide Mesityl analogue
Systemb Total global
free energy
ΔG Digital
Repository
c
1=-309.640135 2=-619.28027 - to-8413
1=-188.531288 2=-377.062576 - to-8412
-76.390053 - to-9189
+2CO2+2CHO -6330.628403 = -7326.971249 0.0 to-9280
+2CO2+2CHO -6330.635038 = -7326.977884 -4.2 to-9268
+2CO2+2CHO-1H2O -6407.035844 = -7326.988637 -10.9 to-9269
+2CO2+1CHO -6640.285572 = -7326.988283 -10.7 to-9270
+2CO2+1CHO -6640.229504 = -7326.932215 24.5 to-9418
+2CO2+1CHO -6640.289308 = -7326.992019 -8.8 to-9271
+CO2 -7138.468602 = -7326.99989 -13.8 to-11656
+CO2 -7138.430277 = -7326.961565 10.2 to-11760
+2CO2 -7138.455018 = -7326.986306 -5.3 to-11677
aDisplay requires a Java-enabled Web browser, 3D models and 2D diagrams being invoked by clicking on any of the labelled buttons in the top navigation window. The resulting Jmol display can also be controlled by a pull down menu produced by a right-mouse click in the right hand viewing window, from which individual coordinate files can also be acquired. bComputational details: Molecular geometries were optimised at the ωB97XD density functional level (a dispersion corrected procedure to account for stacking effects, Chai, J. -D. and Head-Gordon, M., Phys. Chem. Chem. Phys., 2008, 6615-20. DOI: 10.1039/B810189B) and a 6-31G(d) basis set.cOAI-PMH compliant Digital repository identifier, resolved as e.g. http://dx.doi.org/10042/to-5700 d. Solvation model, CPCM, dichloromethane.