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J Chem Phys. 2006 Nov 21;125(19):194110.

Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory.

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Department of Chemistry, State University of New York at Buffalo, 312 Natural Sciences Complex, Buffalo, New York 14260-3000, USA.


A comparison of two theoretical methods based on time-dependent density functional theory for the calculation of the linear dispersive and absorptive properties of chiral molecules has been made. For this purpose, a recently proposed computational method for the calculation of circular dichroism (CD) spectra from the imaginary part of the optical rotation parameter has been applied to six rigid organic molecules. The results have been compared to the CD spectra obtained from the rotatory strengths and from the Kramers-Kronig transformation of optical rotatory dispersion (ORD) curves. We have also investigated a criterion based on the Kramers-Kronig integration formula to determine a number of excitations in truncated CD spectra which may yield a reasonable low frequency resonant ORD. It has been tested by calculating the ORD from the sum-over-states formula both in the nonresonant and resonant regions. Finally, we have applied these methods to model the resonant optical activity of proline at low pH.

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