Orbital Mechanism of the Specific Effect of a Polar Solvent in Optical Absorption Spectra

Abstract

The optical absorption spectra of a number of compounds containing carbonyl groups in solutions of n-hexane and methanol are considered. It is shown that the specific effect of the polar solvent is due to the formation of hydrogen bonds between the solvent molecules and within the molecule under study. As a result, we observe a change in the energy gap between the corresponding occupied and unoccupied molecular orbitals.

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ACKNOWLEDGMENTS

This work was performed on equipment at the Spectrum shared resource center of the Institute of Molecular and Crystal Physics. The authors also thank the Chemistry shared resource center of the Ufa Institute of Chemistry for allowing us to use its supercomputer for quantum chemical calculations.

Funding

This work was performed as part of State Task no. AAAA19-119022290052-9.

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Correspondence to E. E. Tseplin.

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Translated by V. Alekseev

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Tseplin, E.E., Tseplina, S.N. & Khvostenko, O.G. Orbital Mechanism of the Specific Effect of a Polar Solvent in Optical Absorption Spectra. Bull. Russ. Acad. Sci. Phys. 84, 559–562 (2020). https://doi.org/10.3103/S1062873820050366

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