The electronic circular dichroism of nicotine in aqueous solution: a test case for continuum and mixed explicit-continuum solvation approaches

Franco Egidi; Rosario Russo; Ivan Carnimeo; Alessandro D'Urso; Giordano Mancini; Chiara Cappelli

doi:10.1021/jp510542x

The electronic circular dichroism of nicotine in aqueous solution: a test case for continuum and mixed explicit-continuum solvation approaches

J Phys Chem A. 2015 May 28;119(21):5396-404. doi: 10.1021/jp510542x. Epub 2015 Jan 23.

Authors

Franco Egidi^{1

2

3

1

4

1

2}, Rosario Russo^{1

2

3

1

4

1

2}, Ivan Carnimeo^{1

2

3

1

4

1

2}, Alessandro D'Urso^{1

2

3

1

4

1

2}, Giordano Mancini^{1

2

3

1

4

1

2}, Chiara Cappelli^{1

2

3

1

4

1

2}

Affiliations

¹ Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy.
² Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via Giuseppe Moruzzi 3, I-56124 Pisa, Italy.
³ Compunet, Istituto Italiano di Tecnologia (IIT), via Morego 30, I-16163 Genova, Italy.
⁴ Department of Chemical Sciences, University of Catania, Viale A. Doria 6, I-95125 Catania, Italy.

PMID: 25568940
DOI: 10.1021/jp510542x

Abstract

In this paper, we extend an integrated QM/MM/polarizable continuum model (PCM) method, which combines a fluctuating charge (FQ) approach to the MM polarization with the PCM, to describe electronic circular dichroism (ECD) spectra of systems in aqueous solution. The main features of the approach are presented, and then applications to the UV and ECD spectra of neutral (S)-nicotine in aqueous solution are reported. The performance of the QM/FQ/PCM is compared with that of the PCM against newly measured UV ECD spectra, which are in agreement with previous findings. The inclusion of specific solvation effects via the QM/FQ/PCM method leads to an improvement in the calculated spectra compared to the experimental findings, though the pure PCM results are still qualitatively correct and are a useful tool for the characterization of the states.