Web Table 1. Calculated chiroptical properties of 4a and 7a. Download as ZIP.
aRequires a Java-enabled browser to view 3D models.bGeometries optimized at the ωB97XD/6-311G(d,p)/SCRF(CPCM,solvent=chloroform) level. Optical rotatory dispersions calculated at the ωB97XD/6-311++G(d,p)/SCRF(CPCM,solvent=chloroform) level. Full details available via the link to the digital repository entry, with the geometries for an initially assigned (R) configuration. ckcal mol-1. Full details available via the link to the digital repository entry. All archived geometries are for an initially assigned (R) configuration. Geometries, rotations and VCD spectra from these calculations need to be mirror-inverted to correspond to the final assigned (S) configuration. dVibrational circular dichroism spectra calculated at ωB97XD/6-311++G(d,p)/SCRF(CPCM,solvent=chloroform) level.
Systema Conformation [α]589b calc. for (S) enantiomer Energy, ΔG298c 4a 1 VCDd 2 VCD 3 4 5 6 -239 10042/to-8279c +361 10042/to-8277 +87. 10042/to-8374 +207 10042/to-8275 -146 10042/to-8272 +3.0 10042/to-8277 0.00 10042/to-8268 1.05 10042/to-8278 3.14 10042/to-8373 1.02 10042/to-8274 3.90 10042/to-8345 1.85 10042/to-8376 7c 1 VCD 2 VCD 3 4 5 6 +176 10042/to-8466 +255 10042/to-8467 +30. 10042/to-8468 +208 10042/to-8471 +257 10042/to-8517 +254 10042/to-8516 0.0 10042/to-8452 0.0 10042/to-8453 1.3 10042/to-8470 0.6 10042/to-8469 0.2 10042/to-8472 0.0 10042/to-8518

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