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A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution

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Abstract

In this paper, a computational approach to model conformational and spectroscopic properties of doxorubicin in aqueous environment is presented. We show that our approach, rooted in DFT and TD-DFT with the further inclusion of solvent effects within the polarizable continuum model, is able to describe the main features of vibrational resonance Raman spectra, as well as IR and UV–Vis spectra. Also, in order to get more insight, the limitations of the continuum approach to solvation, and to explain some of the discrepancies between calculations and experiments, a detailed analysis of the solvated system through molecular dynamics is presented.

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Acknowledgments

MO and CC acknowledge support from the Italian MIUR (PRIN 2012 NB3KLK002) and COST CMST-Action CM1405 MOLecules In Motion (MOLIM).

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Authors and Affiliations

  1. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via Moruzzi 13, 56124, Pisa, Italy

    Marta Olszówka, Rosario Russo, Giordano Mancini & Chiara Cappelli

  2. Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126, Pisa, Italy

    Marta Olszówka, Rosario Russo, Giordano Mancini & Chiara Cappelli

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  1. Marta Olszówka
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  2. Rosario Russo
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Correspondence to Chiara Cappelli.

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Published as part of the special collection of articles “Health and Energy from the Sun”

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Olszówka, M., Russo, R., Mancini, G. et al. A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution. Theor Chem Acc 135, 27 (2016). https://doi.org/10.1007/s00214-015-1781-9

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