Fast generation of nonresonant and resonant optical rotatory dispersion curves with the help of circular dichroism calculations and Kramers‐Kronig transformations

It can be computationally expensive to compute smooth, well resolved, optical rotation (OR) dispersion (ORD) curves from first principles theory. Instead of computing the OR at a large number of frequency points, similar results can be obtained by combined use of a computed circular dichroism (CD) spectrum along with a few OR calculations by using subtractive Kramers-Kronig transformations. We have tested various subtractive schemes for simulated (analytical) CD/ORD and for time-dependent density functional computations for dimethyloxirane, fenchone, and [4]triangulane. Nonresonant ORD can be obtained with as few as two OR and one CD calculation. For resonant ORD we found that between 7 and 15 OR computations plus the CD spectrum were typically sufficient, depending on the number of excitations within the frequency window of interest.