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18 August 2005 Application of computational chemistry methods to the prediction of chirality and helical twisting power in liquid crystal systems
Anthony G. Noto, Kenneth L. Marshall
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Proceedings Volume 5936, Liquid Crystals IX; 59360R (2005) https://doi.org/10.1117/12.617409
Event: Optics and Photonics 2005, 2005, San Diego, California, United States
Abstract
Until recently, it has not been possible to determine, with any real certainty, a complete picture of "chirality" (absolute configuration, optical rotation direction, and helical twisting power) for new chiral compounds without first synthesizing, purifying, characterizing, and testing every new material. Recent advances in computational chemistry now allow the prediction of certain key chiral molecular properties prior to synthesis, which opens the possibility of predetermining the "chiroptical" properties of new liquid crystal dopants and mixtures for advanced optical and photonics applications. A key element to this activity was the development of both the chirality index (G0) by Osipov et al., and the scaled chirality index (G0S) by Solymosi et al., that can be used as a "figure of merit" for molecular chirality. Promising correlations between G0S and both circular dichroism (CD) and the helical twisting power (HTP) of a chiral dopant in a liquid crystal host have been shown by Neal et al., Osipov, and Kuball. Our work improves the predictive capabilities of G0S by taking into account the actual mass of each atom in the molecule in the calculations; in previous studies the mass of each atom was assumed to be equal. This "weighted" scaled chirality index (G0SW) was calculated and correlated to existing experimental HTP data for each member of a series of existing, well-known chiral compounds. The computed HTP using G0SW for these model systems correlated to the experimental data with remarkable accuracy. Weighted, scaled chiral indices were also calculated for the first time for a series of novel chiral transition metal dithiolene dyes for near-IR liquid crystal device applications.
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Anthony G. Noto and Kenneth L. Marshall "Application of computational chemistry methods to the prediction of chirality and helical twisting power in liquid crystal systems", Proc. SPIE 5936, Liquid Crystals IX, 59360R (18 August 2005); https://doi.org/10.1117/12.617409
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KEYWORDS
Molecules
Chemical species
Liquid crystals
Computing systems
Nickel
Chemistry
Data modeling
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