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Modeling magnetic circular dichroism within the polarizable embedding approach

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Abstract

Magnetic circular dichroism (MCD) is defined as the differential absorption of left and right circularly polarized light in a sample subjected to an external magnetic field. In order to interpret the results of MCD measurements, theoretical predictions of key MCD parameters can be of utmost importance. From an experimental point of view, MCD spectra of molecules are often measured in an environment and most notably in a solution. Thus, it may be very important that the method used to predict the MCD parameters is able to correctly account for medium effects. In this paper, we investigate the quality of MCD calculations within the polarizable embedding approach, which represents a fully atomistic and polarizable representation of an environment surrounding a smaller region treated using quantum mechanics. Furthermore, we compare the performance of the polarizable embedding scheme to the use of the more conventional dielectric continuum approach. Results are presented for cytosine and hypoxanthine solvated in water.

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Acknowledgements

This paper is dedicated to Antonio Rizzo on the occasion of his 60 years birthday. We would all like to thank Antonio for his significant scientific contributions and for being an extremely kind person. Computational resources were provided by the DeIC National HPC Center at the University of Southern Denmark through an Abacus 2.0 grant. J. K. thanks the Danish Council for Independent Research and the Villum Foundation for financial support. S. C. acknowledges support from DTU Chemistry.

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  1. Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, 5230, Odense M, Denmark

    Morten Steen Nørby & Jacob Kongsted

  2. Department of Chemistry, Technical University of Denmark, Kemitorvet, Build. 207, 2800, Kongens Lyngby, Denmark

    Sonia Coriani

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  1. Morten Steen Nørby
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  2. Sonia Coriani
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Correspondence to Morten Steen Nørby.

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Published as part of the special collection of articles “Festschrift in honour of A. Rizzo”.

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Nørby, M.S., Coriani, S. & Kongsted, J. Modeling magnetic circular dichroism within the polarizable embedding approach. Theor Chem Acc 137, 49 (2018). https://doi.org/10.1007/s00214-018-2220-5

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