Charge delocalization and hyperpolarizability in ionic liquids

Rodríguez-Fernández, Carlos Damián; Varela, Luis M.; Schröder, Christian; Lago, Elena López

doi:10.1016/j.molliq.2021.118153

Cited by 5 publications

(2 citation statements)

References 87 publications

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“…Our results indicate that both interaction and vibrational polarizability contributions increase with molecular (and the π-electron system) sizes of polycyclic aromatic hydrocarbons. The refractive indices and nonlinear optical properties of larger and highly polarizable substances could be significantly affected by solvation and vibrational contributions in analogy to organic electrolytes. , …”

Section: Resultsmentioning

confidence: 99%

“…The refractive indices and nonlinear optical properties of larger and highly polarizable substances could be significantly affected by solvation and vibrational contributions in analogy to organic electrolytes. 16,91 ■ CONCLUSIONS The polarizability model comprising electronic, solvation, and vibrational effects (eq 3) has been proposed and tested against experimental refractive indices of aromatic liquids. The solvation contribution to polarizability (eq 20) is calculated using Thole's model.…”

Section: The Journal Of Physical Chemistry Bmentioning

confidence: 99%

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Solvation Effects on Polarizability of Aromatic Fluids

Moorthi

Maekawa

2023

J. Phys. Chem. B

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Elucidating solvation effects on polarizability in condensed phases is important for the description of the optical and dielectric behavior of high-refractiveindex molecular materials. We study these effects via the polarizability model combining electronic, solvation, and vibrational contributions. The method is applied to wellcharacterized highly polarizable liquid precursors: benzene, naphthalene, and phenanthrene. We find that the solvation and vibrational terms are of opposite signs and cancel almost exactly for benzene, but for naphthalene and phenanthrene, a 2.5 and 5.0% decrease relative to the equilibrium electronic polarizability of the respective monomer, α 1 e , is predicted, respectively. The increase in electronic polarizability affects interaction polarizability of all contacts, which is the main reason for the increasing importance of solvation contribution. The calculated refractive indices agree very well with experiment for all three systems.

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Section: Resultsmentioning

confidence: 99%

Section: The Journal Of Physical Chemistry Bmentioning

confidence: 99%