Web-enhanced Table 7.a Polymerisation sequence between initiatior + Two cycles of CO2 + Cyclohexene oxide t-butyl analogue
Systemb ΔG, kcal mol-1 Digital
Repository
c
+2CO2+2CHO 0.0 to-9272
+2CO2+2CHO -6.3 to-9281
+2CO2+2CHO-1H2O -8.6 to-9273
+2CO2+2CHO-1H2O - -
+2CO2+1CHO 15.3 to-9317
+2CO2+1CHO -14.6 to-9274
+2CO2+1CHO -17.8 to-11655
+CO2 4.4 to-11697
+CO2 -12.7 to-11676
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.