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Issue 31, 2014
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A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra

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Abstract

We present a quantum-mechanical excitonic model to compute CD spectra of multichromophoric compounds. All the quantities needed to build the excitonic Hamiltonian are obtained through QM calculations in which the interactions among the chromophoric units are described in terms of full transition densities instead of reverting to the common dipole–dipole approximation. Environmental effects due to solvation and the perturbation due to other surrounding units are included in a self-consistent way using a polarizable continuum model and a polarizable MM approach, respectively. The application to two different coordination compounds shows that the method not only successfully reproduces the experimental spectra but it can also be used to investigate and dissect the role of the various effects contributing to the final result, such as intra-molecular coupling terms and environment effects. This method can therefore represent an ab initio-alternative to the widely applied matrix-based approach, and in principle it has the advantage of not requiring the knowledge of any experimental data a priori or the transition dipole parameters.

Graphical abstract: A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra

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Publication details

The article was received on 24 Dec 2013, accepted on 07 Feb 2014 and first published on 10 Feb 2014


Article type: Paper
DOI: 10.1039/C3CP55428G
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2014,16, 16407-16418
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    A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra

    S. Jurinovich, G. Pescitelli, L. Di Bari and B. Mennucci, Phys. Chem. Chem. Phys., 2014, 16, 16407
    DOI: 10.1039/C3CP55428G

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