Web-enhanced Table 2.a Polymerisation sequence growing a single chain or two chains.
Systemb ΔG298, kcal mol-1 Digital
Repository
c

+2CO2+2CHO
0.0
-0.6
to-8497
to-9150

+2CO2+2CHO
-5.9
-6.1
to-8565
to-9152


-24.9 (-15.7)d
-21.8(-12.5)d
-21.8(-12.5)d
to-9322
to-9340
to-9266
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 at 353K.