Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts
Matteo Ambrosetti, Sulejman Skoko, Tommaso Giovannini, Chiara Cappelli
Abstract
Despite the potentialities of the quantum mechanics (QM)/fluctuating charge (FQ) approach to model the spectral properties of solvated systems, its extensive use has been hampered by the lack of reliable parametrizations of solvents other than water. In this paper, we substantially extend the applicability of QM/FQ to solvating environments of different polarities and hydrogen-bonding capabilities. The reliability and robustness of the approach are demonstrated by challenging the model to simulate solvatochromic shifts of four organic chromophores, which display large shifts when dissolved in apolar, aprotic or polar, protic solvents.
Topics & Concepts
SolvatochromismRobustness (evolution)ChromophoreQuantumPolarHydrogen bondChemical physicsCharge (physics)Statistical physicsComputational chemistryPhysicsChemistryComputer scienceMaterials scienceQuantum mechanicsMoleculeBiochemistryGeneSpectroscopy and Quantum Chemical StudiesMolecular spectroscopy and chiralityPhotoreceptor and optogenetics research