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. |