Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts

The new paper from Matteo Ambrosetti, Sulejman Skoko, Tommaso Giovannini, and Chiara Cappelli has just been published in the Journal of Chemical Theory and Computation, with the title “Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts” https://pubs.acs.org/doi/10.1021/acs.jctc.1c00763.

In this work, the authors have used a genetic algorithm in the optimization of the fluctuating charges (FQ) parameters for different solvents including 1,4-dioxane, tetrahydrofuran, acetonitrile, ethanol, methanol, and water. These parameterizations were challenged to reproduce solvatochromic shifts and gave a reliable description of the experimental trends.

The extension of QM/FQ to solvents of various polarities and hydrogen-bonding capabilities opens a whole new range of possibilities of applying this technique to model the spectral properties of solvated systems.