Conformational studies on helicenes VI. A comparison between experimental and calculated conformations
2010
The force-field method of Warshel has been used for the calculation of the conformations of hexahelicene, two methyl substituted hexahelicenes and heptahelicene. The calculated models have been compared with the known X-ray structure and the generally small differences have been discussed.
The method has also been used for the calculation of the structure of 5,6-dihydrohexahelicene. The dihedral angles in the aliphatic moiety of the model agree reasonably well with those calculated from NMR data.
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