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Time-Dependent Density Functional Response Theory for Electronic Chiroptical Properties of Chiral Molecules

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Electronic and Magnetic Properties of Chiral Molecules and Supramolecular Architectures

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 298))

Abstract

Methodology to calculate electronic chiroptical properties from time-dependent density functional theory (TDDFT) is outlined. Applications of TDDFT to computations of electronic circular dichroism, optical rotation, and optical rotatory dispersion are reviewed. Emphasis is put on publications from 2005 to 2010, but much of the older literature is also cited and discussed. The determination of the absolute configuration of chiral molecules by combined measurements and computations is an important application of TDDFT chiroptical methods and discussed in some detail. Raman optical activity (ROA) spectra are obtained from normal-mode derivatives of the optical rotation tensor and other linear response tensors. A few selected (ROA) benchmarks are reviewed.

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Notes

  1. 1.

    One should keep in mind that, although the computations are based on first-principles methods, the maps are still models for the corresponding chromophores in chiral molecules. Also, the perturbation is highly simplified.

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Acknowledgements

The authors acknowledge support of their research by the National Science Foundation (grant no. CHE-447321 and CHE-952253), and by the Center for Computational research (CCR) at the University at Buffalo. We thank Prof. I. Garzón for providing a figure from [299]. We also thank Prof. J. Neugebauer for providing the images in Fig. 26.

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  1. Department of Chemistry, University at Buffalo State University of New York, New York, NY, USA

    Jochen Autschbach, Lucia Nitsch-Velasquez & Mark Rudolph

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  1. Jochen Autschbach
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Correspondence to Jochen Autschbach .

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  1. Dept. Chemical Physics, Weizmann Institute of Science, Rehovot, Israel

    Ron Naaman

  2. Duke University, Fitzpatrick Institute for Photonics, 101 Science Drive, Durham, NC, 27708, USA

    David N Beratan

  3. Chevron Science Center, Department of Chemistry, University of Pittsburgh, Parkman Avenue 219, Pittsburgh, 15260, Pennsylvania, USA

    David Waldeck

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Autschbach, J., Nitsch-Velasquez, L., Rudolph, M. (2010). Time-Dependent Density Functional Response Theory for Electronic Chiroptical Properties of Chiral Molecules. In: Naaman, R., Beratan, D., Waldeck, D. (eds) Electronic and Magnetic Properties of Chiral Molecules and Supramolecular Architectures. Topics in Current Chemistry, vol 298. Springer, Berlin, Heidelberg. https://doi.org/10.1007/128_2010_72

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