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Hydrogen Complexes of 1,2-Naphthoquinone with Water Molecules in Aqueous Solution and Their Influence on Shifts of Absorption Bands

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Abstract

Optical absorption spectra of 1,2-naphthoquinone in nonpolar (n-hexane) and polar (water) solvents are obtained. It is shown that quantum-chemical time-dependent density functional theory (ТDDFT B3LYP/6-311+G(d, p)) with the polarizable continuum model (PCM), which was used to calculate 1,2‑naphthoquinone in n-hexane solution and a 1,2-naphthoquinone hydrogen complex with two water molecules in aqueous solution, well describes the shifts of the absorption bands of 1,2-naphthoquinone in water with respect to their positions in n-hexane. The formation of hydrogen complexes of 1,2-naphthoquinone with n water molecules (n = 1–4) in aqueous solution is considered based on the analysis of the deviations of calculated band shifts from experimental values.

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ACKNOWLEDGMENTS

This study was performed using the equipment of the Spektr Center for Collective Use of the Institute of Molecule and Crystal Physics, Ufa Federal Research Center, Russian Academy of Sciences, and using the supercomputer of the Khimiya Center for Collective Use of the Ufa Institute of Chemistry, Ufa Federal Research Center, Russian Academy of Sciences.

Funding

This work was supported by a state assignment (project no. АААА-А19-119022290052-9).

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  1. Institute of Molecule and Crystal Physics, Ufa Federal Research Center, Russian Academy of Sciences, 450075, Ufa, Russia

    S. N. Tseplina & E. E. Tseplin

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  1. S. N. Tseplina
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  2. E. E. Tseplin
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Correspondence to E. E. Tseplin.

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Translated by M. Basieva

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Tseplina, S.N., Tseplin, E.E. Hydrogen Complexes of 1,2-Naphthoquinone with Water Molecules in Aqueous Solution and Their Influence on Shifts of Absorption Bands. Opt. Spectrosc. 129, 737–745 (2021). https://doi.org/10.1134/S0030400X21050179

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