Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solution. Issue 14 (21st March 2018)

• Record Type: Journal Article
• Authors: Giovannini, Tommaso; Del Frate, Gianluca; Lafiosca, Piero; Cappelli, Chiara
• Is Part Of: Physical chemistry chemical physics. Volume 20:Issue 14(2018)
• Page Start: 9181
• Page End: 9197
• Publication Date: 2018-03-21
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c8cp00487k
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : A polarizable QM/MM approach to accurately compute the Vibrational Optical Activity (VOA) spectra of chiral systems is proposed and applied to aqueous solutions of (l )-methyl lactate and ( S )-glycidol. 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.