Web Table 3.a Polymerisation sequence between initiator and two cycles of co-polymerisation between CO2 + Cyclohexene oxide
Systemb ΔG, kcal mol-1 Digital
Repository
c
- to-8413
- to-8412
+2CO2+2CHO 0.0 to-8497
to-12807
+2CO2+2CHO -5.9 to-8565

+2CO2+1CHO
-7.8 (-5.7)e
-8.4 (-6.5)e
to-8568
to-8569

+2CO2+1CHO
14.5 (17.1)e
8.4d
33.5
to-8876
to-12849
to-8877
+2CO2+1CHO -14.2 to-8808
+2CO2+1CHO -6.1 to-9005
+1CO2+1CHO -4.7 to-9168
+1CO2+1CHO 2.9 to-9179
+1CO2+1CHO 1.6 to-9277
+1CO2+1CHO 5.3
5.0d
to-9161
to-12778
+1CO2+1CHO -13.8 to-9176

+1CO2+1CHO
-13.8
-15.9
to-9195
to-9185

+1CO2
-17.8 (-11.2)e
-18.0 (-11.4)e
to-9212
to-9198

+1CO2
5.1 (12.3)e
20.0
to-9477
to-9276
+1CO2 -12.8 to-9279
+1CO2 -14.9 to-9319
-12.6 to-9320
-5.1 to-9408
-5.8 to-9419
-1.2 to-11449
-24.9 (-15.7)e to-9322
-21.8 to-9350
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. Solvation model, CPCM, dichloromethane. cOAI-PMH compliant Digital repository identifier, resolved as e.g. http://dx.doi.org/10042/to-5700 dCalculated using a 6-311G(d,p) basis set. eCalculated at 353K.