Can we predict in which direction a given molecule will bend plane polarized light?

If I have a molecule with R form in R-S nomenclature does it mean that the molecule will be dextrorotatory or is it to be found by experiments like finding out rate of a reaction by experiments?


There is no simple set of rules that one can use to determine the absolute configuration from the specific rotation, or the other way around.

A quick web search did dig up this reference that deals with calculating the specific rotation for arbitrary molecules, but it requires some fairly sophisticated algorithms. In principle, you could reproduce their methods, but it would require a substantial time commitment unless you are familiar with the software they describe. (Which is Gaussian, if you're interested.)

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  • $\begingroup$ +1, there are no simple ways of doing this. Electronic structure calculations can yield this information, as in the paper you link to, but this is research-level chemistry requiring powerful computers… $\endgroup$ – F'x Sep 2 '13 at 19:20

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