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Issue 14, 2018
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Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution

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Abstract

We present a computational methodology based on a polarizable Quantum Mechanical (QM)/Molecular Mechanics (MM) approach to accurately compute the Vibrational Optical Activity (VOA) spectra of chiral systems. This approach is applied for the calculation of Infrared (IR), Vibrational Circular Dichroism (VCD), Raman and Raman Optical Activity (ROA) spectra of aqueous solutions of (L)-methyl lactate and (S)-glycidol. Remarkable agreement between calculations and experiments is reported, showing the reliability and accuracy of the methodology, especially with respect to standard continuum solvation approaches.

Graphical abstract: Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution

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Publication details

The article was received on 22 Jan 2018, accepted on 28 Feb 2018 and first published on 28 Feb 2018


Article type: Paper
DOI: 10.1039/C8CP00487K
Phys. Chem. Chem. Phys., 2018,20, 9181-9197

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    Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution

    T. Giovannini, G. Del Frate, P. Lafiosca and C. Cappelli, Phys. Chem. Chem. Phys., 2018, 20, 9181
    DOI: 10.1039/C8CP00487K

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