Physical Chemistry Chemical Physics, volume 22, issue 9, pages 5046-5056

Absorption spectra of benzoic acid in water at different pH and in the presence of salts: insights from the integration of experimental data and theoretical cluster models.

Karimova Natalia V ¹

Luo Man ²

Grassian V. H. ^{2, 3}

Gerber R ^{1, 4}

Hide authors affiliations Show authors affiliations: 4 affiliations

Department of Chemistry, University of California, Irvine, CA 92697, USA |

Department of Chemistry and Biochemistry, University of California, San Diego, CA 92093, USA |

Department of Nanoengineering and Scripps Institution of Oceanography, University of California, San Diego, CA 92093, USA |

⁴

Institute of Chemistry and Fritz Haber Research Center, Hebrew University of Jerusalem, Jerusalem 91904, Israel |

Publication type: Journal Article

Publication date: 2020-02-11

Royal Society of Chemistry (RSC)

Journal: Physical Chemistry Chemical Physics

Quartile SCImago

Quartile WOS

Impact factor: 3.3

ISSN: 14639076, 14639084

DOI: 10.1039/C9CP06728K

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Physical and Theoretical Chemistry

General Physics and Astronomy

Abstract

The absorption spectra of molecular organic chromophores in aqueous media are of considerable importance in environmental chemistry. In this work, the UV-vis spectra of benzoic acid (BA), the simplest aromatic carboxylic acid, in aqueous solutions at varying pH and in the presence of salts are measured experimentally. The solutions of different pH provide insights into the contributions from both the non-dissociated acid molecule and the deprotonated anionic species. The microscopic interpretation of these spectra is then provided by quantum chemical calculations for small cluster models of benzoic species (benzoic acid and benzoate anion) with water molecules. Calculations of the UV-vis absorbance spectra are then carried out for different clusters such as C6H5COOH·(H2O)n and C6H5COO-·(H2O)n, where n = 0-8. The following main conclusions from these calculations and the comparison to experimental results can be made: (i) the small water cluster yields good quantitative agreement with observed solution experiments; (ii) the main peak position is found to be very similar at different levels of theory and is in excellent agreement with the experimental value, however, a weaker feature about 1 eV to lower energy (red shift) of the main peak is correctly reproduced only by using high level of theory, such as Algebraic Diagrammatic Construction (ADC); (iii) dissociation of the BA into ions is found to occur with a minimum of water molecules of n = 8; (iv) the deprotonation of BA has an influence on the computed spectrum and the energetics of the lowest energy electronic transitions; (v) the effect of the water on the spectra is much larger for the deprotonated species than for the non-dissociated acid. It was found that to reproduce experimental spectrum at pH 8.0, additional continuum representation for the extended solvent environment must be included in combination with explicit solvent molecules (n ≥ 3); (vi) salts (NaCl and CaCl2) have minimal effect on the absorption spectrum and; (vii) experimental results showed that B-band of neutral BA is not sensitive to the solvent effects whereas the effect of the water on the C-band is significant. The water effects blue-shift this band up to ∼0.2 eV. Overall, the results demonstrate the ability to further our understanding of the microscopic interpretation of the electronic structure and absorption spectra of BA in aqueous media through calculations restricted to small cluster models.

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Karimova N. V. et al. Absorption spectra of benzoic acid in water at different pH and in the presence of salts: insights from the integration of experimental data and theoretical cluster models. // Physical Chemistry Chemical Physics. 2020. Vol. 22. No. 9. pp. 5046-5056.

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Karimova N. V., Luo M., Grassian V. H., Gerber R. Absorption spectra of benzoic acid in water at different pH and in the presence of salts: insights from the integration of experimental data and theoretical cluster models. // Physical Chemistry Chemical Physics. 2020. Vol. 22. No. 9. pp. 5046-5056.

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TY - JOUR

DO - 10.1039/C9CP06728K

UR - https://doi.org/10.1039%2FC9CP06728K

TI - Absorption spectra of benzoic acid in water at different pH and in the presence of salts: insights from the integration of experimental data and theoretical cluster models.

T2 - Physical Chemistry Chemical Physics

AU - Karimova, Natalia V

AU - Luo, Man

AU - Grassian, V. H.

AU - Gerber, R

PY - 2020

DA - 2020/02/11 00:00:00

PB - Royal Society of Chemistry (RSC)

SP - 5046-5056

IS - 9

VL - 22

SN - 1463-9076

SN - 1463-9084

ER -

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@article{2020_Karimova,

author = {Natalia V Karimova and Man Luo and V. H. Grassian and R Gerber},

title = {Absorption spectra of benzoic acid in water at different pH and in the presence of salts: insights from the integration of experimental data and theoretical cluster models.},

journal = {Physical Chemistry Chemical Physics},

year = {2020},

volume = {22},

publisher = {Royal Society of Chemistry (RSC)},

month = {feb},

url = {https://doi.org/10.1039%2FC9CP06728K},

number = {9},

pages = {5046--5056},

doi = {10.1039/C9CP06728K}

}

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Karimova, Natalia V., et al. “Absorption spectra of benzoic acid in water at different pH and in the presence of salts: insights from the integration of experimental data and theoretical cluster models..” Physical Chemistry Chemical Physics, vol. 22, no. 9, Feb. 2020, pp. 5046-5056. https://doi.org/10.1039%2FC9CP06728K.

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Publisher

Royal Society of Chemistry (RSC)

Journal

Physical Chemistry Chemical Physics

Quartile SCImago

Quartile WOS

Impact factor

3.3

ISSN

14639076 (Print)
14639084 (Electronic)