Work

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

Year: 2018

Type: article

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.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/c8cp00487k

Authors: Tommaso Giovannini, Gianluca Del Frate, Piero Lafiosca, Chiara Cappelli

Institution: Scuola Normale Superiore

Language: English

Topic: Molecular spectroscopy and chirality

Subfield: Spectroscopy

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W2788821288

FWCI: 3.291

Cites: 114

Cited by: 50

Related to: 10