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The Linear Relation Between the Molar Rotation and the Helical Radius and Pitch

Zhou X. M., Hou R. Y., Fu H., Ma K. S., Zhou Z. Y., Zhang A. G.

Polish Journal of Chemistry

2009

Vol. 83, nr 4

641-649

Gas station ary conformers of lactic acid and its deriva tives (F, Cl, Br and CN replace OH) have been optimized at the B3LYP/6-311++G(2d,2p) level of density functional theory (DFT). We have found that the molar rotation and the parameters (the helical pitch s and helical radius r) have the direct proportions, in agreement with the formula [M]D = K{(r2s)/(4pi2r2 + s2)}. This provides theoretical predictions for profound study on the helical structure in the future.