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

Rudolph Mark | Zendy; Autschbach Jochen | Zendy

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

Author(s) -

Rudolph Mark,

Autschbach Jochen

Publication year - 2008

Publication title -

chirality

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.43

H-Index - 77

eISSN - 1520-636X

pISSN - 0899-0042

DOI - 10.1002/chir.20547

Subject(s) - optical rotation , circular dichroism , chemistry , kramers–kronig relations , optical rotatory dispersion , computation , subtractive color , dispersion (optics) , spectrum (functional analysis) , vibrational circular dichroism , computational physics , density functional theory , optics , molecular physics , quantum mechanics , computational chemistry , physics , algorithm , crystallography , mathematics , refractive index , organic chemistry

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. Chirality, 2008. © 2008 Wiley‐Liss, Inc.

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