Absorption spectra of pyruvic acid in water: insights from calculations for small hydrates and comparison to experiment

2020 ◽  
Vol 22 (22) ◽  
pp. 12658-12670
Author(s):  
Dorit Shemesh ◽  
Man Luo ◽  
Vicki H. Grassian ◽  
R. Benny Gerber
Keyword(s):  
Aqueous Solution ◽  
Absorption Spectra ◽  
Pyruvic Acid ◽  
Quantitative Description ◽  
Experimental Spectrum ◽  
Microscopic Interpretation

This study shows that small hydrate models including the roles of both neutral and deprotonated speciated forms provide a good quantitative description and a microscopic interpretation of the experimental spectrum of pyruvic acid in aqueous solution.

Simulation of UV Absorption Spectra and Relaxation Dynamics of Uracil and Uracil-Water Clusters

2020 ◽  
Author(s):  
Branislav Milovanović ◽  
Jurica Novak ◽  
Mihajlo Etinski ◽  
Wolfgang Domcke ◽  
Nadja Doslic
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Absorption Spectra ◽  
Absorption Spectroscopy ◽  
Water Clusters ◽  
Uv Absorption ◽  
Relaxation Dynamics ◽  
Nonradiative Relaxation ◽  
Uv Absorption Spectra ◽  
Uv Absorption Spectroscopy

Despite many studies, the mechanisms of nonradiative relaxation of uracil in the gas phase and in aqueous solution are still not fully resolved. Here we combine theoretical UV absorption spectroscopy...

scholarly journals The pH Dependence of Absorption Spectra of Carthamin in Aqueous Solution

2007 ◽  
Vol 63 (8) ◽  
pp. 185-192
Author(s):  
Tamako Otsu ◽  
Mitsuhiko Hida
Keyword(s):  
Aqueous Solution ◽  
Absorption Spectra ◽  
Ph Dependence

Near Infrared Photochemistry of Pyruvic Acid in Aqueous Solution

2012 ◽  
Vol 116 (24) ◽  
pp. 5840-5846 ◽  
Author(s):  
Molly C. Larsen ◽  
Veronica Vaida
Keyword(s):  
Aqueous Solution ◽  
Pyruvic Acid ◽  
Near Infrared

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

2020 ◽  
Vol 22 (9) ◽  
pp. 5046-5056 ◽  
Author(s):  
Natalia V. Karimova ◽  
Man Luo ◽  
Vicki H. Grassian ◽  
R. Benny Gerber
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Benzoic Acid ◽  
Absorption Spectra ◽  
Aqueous Media ◽  
Small Cluster ◽  
Cluster Models ◽  
Microscopic Interpretation

The microscopic interpretation of the electronic structure and absorption spectra of BA in aqueous media through calculations restricted to small cluster models.

The aggregation and reaction with oxygen of the tetrasodium salt of cobalt phthalocyanine-4,4',4'',4'''-tetrasulphonic acid

1973 ◽  
Vol 26 (2) ◽  
pp. 319 ◽  
Author(s):  
LC Gruen ◽  
RJ Blagrove
Keyword(s):  
Aqueous Solution ◽  
Ionic Strength ◽  
Molecular Oxygen ◽  
Absorption Spectra ◽  
Alkaline Solution ◽  
Cobalt Phthalocyanine ◽  
Visible Absorption ◽  
Reversible Addition ◽  
Dimeric Form ◽  
Low Ionic Strength

The reversible addition of molecular oxygen to the tetrasodium salt of cobalt phthalocyanine-4,4?,4?,4??-tetrasulphonic acid in aqueous solution has been confirmed. Visible absorption spectra of the monomeric and dimeric species and of the oxygen adduct have been determined. A monomer-dimer system prevails at neutral pH, low ionic strength, and low dye concentrations. The oxygen adduct and the dimeric form of the dye predominate in alkaline solution.

scholarly journals Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5853
Author(s):  
Sulejman Skoko ◽  
Matteo Ambrosetti ◽  
Tommaso Giovannini ◽  
Chiara Cappelli
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bonding ◽  
Force Field ◽  
Absorption Spectra ◽  
Computational Study ◽  
Md Simulations ◽  
Quantum Mechanical ◽  
Hydrogen Bonding Interactions

We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based on the fluctuating charge (FQ) force field. Such a model is coupled with configurational sampling obtained by performing classical molecular dynamics (MD) simulations. The calculated QM/FQ spectra are compared with the experiments. We show that an accurate reproduction of the UV/Vis spectra of the selected flavonoids can be obtained by appropriately taking into account the role of configurational sampling, polarization, and hydrogen bonding interactions.

Quantitative description of surface adsorption of surfactant in aqueous solution without the Gibbs equation

2020 ◽  
Vol 56 (95) ◽  
pp. 15076-15079
Author(s):  
Qing Ren ◽  
Feiwu Chen
Keyword(s):  
Aqueous Solution ◽  
Quantitative Description ◽  
Surface Adsorption ◽  
Molecular Area ◽  
Gibbs Equation

The molecular area of a surfactant in aqueous solution at saturation was first calculated without the Gibbs equation.

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