Computational study of keto–enol equilibria of tropolone in gas and aqueous solution phase

2006 ◽  
Vol 331 (1) ◽  
pp. 61-66 ◽  
Author(s):  
S.W. Paine ◽  
A. Salam
Keyword(s):  
Aqueous Solution ◽  
Computational Study ◽  
Solution Phase

scholarly journals An experimental and computational study of the effect of aqueous solution on the multiphoton ionisation photoelectron spectrum of phenol

2020 ◽  
Vol 221 ◽  
pp. 202-218 ◽  
Author(s):  
Alice Henley ◽  
Jamie W. Riley ◽  
Bingxing Wang ◽  
Helen H. Fielding
Keyword(s):  
Aqueous Solution ◽  
Inelastic Scattering ◽  
Photoelectron Spectroscopy ◽  
Photoelectron Spectrum ◽  
Computational Study ◽  
Inhomogeneous Broadening ◽  
Solution Phase ◽  
Photoelectron Spectra ◽  
The Impact

We revisit the photoelectron spectroscopy of aqueous phenol in an effort to improve our understanding of the impact of inhomogeneous broadening and inelastic scattering on solution-phase photoelectron spectra.

2-Deoxyribose Radicals in the Gas Phase and Aqueous Solution. Transient Intermediates of Hydrogen Atom Abstraction from 2-Deoxyribofuranose

2005 ◽  
Vol 70 (11) ◽  
pp. 1769-1786 ◽  
Author(s):  
Luc A. Vannier ◽  
Chunxiang Yao ◽  
František Tureček
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Atom ◽  
Gas Phase ◽  
Computational Study ◽  
Hydrogen Atom Abstraction ◽  
Oh Radical ◽  
Free Energies ◽  
Intramolecular Hydrogen ◽  
Solvation Free Energies ◽  
Transient Intermediates

A computational study at correlated levels of theory is reported to address the structures and energetics of transient radicals produced by hydrogen atom abstraction from C-1, C-2, C-3, C-4, C-5, O-1, O-3, and O-5 positions in 2-deoxyribofuranose in the gas phase and in aqueous solution. In general, the carbon-centered radicals are found to be thermodynamically and kinetically more stable than the oxygen-centered ones. The most stable gas-phase radical, 2-deoxyribofuranos-5-yl (5), is produced by H-atom abstraction from C-5 and stabilized by an intramolecular hydrogen bond between the O-5 hydroxy group and O-1. The order of radical stabilities is altered in aqueous solution due to different solvation free energies. These prefer conformers that lack intramolecular hydrogen bonds and expose O-H bonds to the solvent. Carbon-centered deoxyribose radicals can undergo competitive dissociations by loss of H atoms, OH radical, or by ring cleavages that all require threshold dissociation or transition state energies >100 kJ mol-1. This points to largely non-specific dissociations of 2-deoxyribose radicals when produced by exothermic hydrogen atom abstraction from the saccharide molecule. Oxygen-centered 2-deoxyribose radicals show only marginal thermodynamic and kinetic stability and are expected to readily fragment upon formation.

scholarly journals Mechanism and theory of d-glucopyranose homogeneous acid catalysis in the aqueous solution phase

2019 ◽  
Vol 21 (32) ◽  
pp. 17993-18011 ◽  
Author(s):  
Manik Kumer Ghosh ◽  
Mícheál Séamus Howard ◽  
Karla Dussan ◽  
Stephen Dooley
Keyword(s):  
Aqueous Solution ◽  
Acid Hydrolysis ◽  
Acid Catalysis ◽  
Theoretical Study ◽  
Solution Phase ◽  
Homogeneous Acid ◽  
Hydrolysis Of

Theoretical study of the mechanism of acid hydrolysis of β-d-glucopyranose in the aqueous solution.

scholarly journals A Study on the Adsorption of Heavy Metals by Using Raw Wheat Bran Bioadsorbent in Aqueous Solution Phase

2014 ◽  
Vol 62 (3) ◽  
pp. 247-253 ◽  
Author(s):  
Fumihiko Ogata ◽  
Moe Kangawa ◽  
Yuka Iwata ◽  
Ayaka Ueda ◽  
Yuko Tanaka ◽  
...  
Keyword(s):  
Heavy Metals ◽  
Aqueous Solution ◽  
Wheat Bran ◽  
Solution Phase

Solvation of Dimethyl Succinate in a Sodium Hydroxide Aqueous Solution. A Computational Study

2009 ◽  
Vol 113 (18) ◽  
pp. 6473-6477 ◽  
Author(s):  
Xiuquan Sun ◽  
Tsun-mei Chang ◽  
Yang Cao ◽  
Satomi Niwayama ◽  
William L. Hase ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Sodium Hydroxide ◽  
Computational Study ◽  
Dimethyl Succinate

Structures and isomerization of serine in aqueous solution: Computational study

2005 ◽  
Vol 403 (1-3) ◽  
pp. 72-76 ◽  
Author(s):  
In-Sun Jeon ◽  
Doo-Sik Ahn ◽  
Sung-Woo Park ◽  
Sungyul Lee ◽  
Sang Kyu Kim
Keyword(s):  
Aqueous Solution ◽  
Computational Study

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.

Semipolar Single-Crystal ZnO Films Deposited by Low-Temperature Aqueous Solution Phase Epitaxy on GaN Light-Emitting Diodes

2011 ◽  
Vol 4 (12) ◽  
pp. 126502 ◽  
Author(s):  
Jacob J. Richardson ◽  
Ingrid Koslow ◽  
Chih-Chien Pan ◽  
Yuji Zhao ◽  
Jun-Seok Ha ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Low Temperature ◽  
Single Crystal ◽  
Light Emitting Diodes ◽  
Solution Phase ◽  
Zno Films ◽  
Light Emitting
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