Solvent effects on the cooperative order-disorder transition of aqueous solutions of schizophyllan, a triple-helical polysaccharide

Biopolymers ◽  
1990 ◽  
Vol 29 (14) ◽  
pp. 1867-1876 ◽  
Author(s):  
Takayuki Hirao ◽  
Takahiro Sato ◽  
Akio Teramoto ◽  
Takasuke Matsuo ◽  
Hiroshi Suga
Keyword(s):  
Aqueous Solutions ◽  
Solvent Effects ◽  
Disorder Transition

Solvent effects and hydration of a tripeptide in sodium halide aqueous solutions: an in silico study

2007 ◽  
Vol 9 (40) ◽  
pp. 5423 ◽  
Author(s):  
Maxim V. Fedorov ◽  
Jonathan M. Goodman ◽  
Stephan Schumm
Keyword(s):  
Aqueous Solutions ◽  
Solvent Effects ◽  
In Silico ◽  
In Silico Study

scholarly journals Linear Correlation Models for the Redox Potential of Organic Molecules in Aqueous Solutions

2019 ◽  
Author(s):  
Jessica C. Ortiz-Rodríguez ◽  
Juan A. Santana ◽  
Dalvin Méndez-Hernández
Keyword(s):  
Aqueous Solutions ◽  
Solvent Effects ◽  
Linear Correlation ◽  
Correlation Coefficients ◽  
Energy Difference ◽  
Orbital Energy ◽  
Difference Approximation ◽  
Redox Potentials ◽  
Correlation Models ◽  
Solvent Model

<p>In this study we use the molecular orbital energy approximation (MOEA) and the energy difference approximation (EDA) to build linear correlation models for the redox potentials of 53 organic compounds in aqueous solutions. The molecules evaluated include nitroxides, phenols and amines. Both the MOEA and EDA methods yield similar correlation models, however the MOEA method is less computationally expensive. Correlation coefficients (R2) below 0.3 and mean absolute errors above 0.25 V were found for correlation models built without solvent effects. When explicit water molecules and a continuum solvent model are added to the calculations, correlation coefficients close to 0.8 are reached and mean absolute errors below 0.18 V are obtained. The incorporation of solvent effects is necessary for good correlation models, particularly for redox processes of charged molecules in aqueous solutions. A comparison of the correlation models from different methodologies is provided.<br></p>

A spectroscopic study of solvent effects on the formation of Cu(II)-chloride complexes in aqueous solution

2021 ◽  
Author(s):  
ning zhang ◽  
Jianfeng Tang ◽  
Yuntian Ma ◽  
Minghui Liang ◽  
Dewen Zeng ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Aqueous Solutions ◽  
Spectroscopic Study ◽  
Solvent Effects ◽  
Chloride Complexes ◽  
Concentrated Aqueous Solutions ◽  
X Ray ◽  
X Ray Absorption

A combination of electronic (UV-Vis) and X-ray absorption (EXAFS, XANES) spectroscopies has been used to investigate the formation of copper(II)/chloride complexes in concentrated aqueous solutions. It is established that lowering...

scholarly journals Linear Correlation Models for the Redox Potential of Organic Molecules in Aqueous Solutions

2019 ◽  
Author(s):  
Jessica C. Ortiz-Rodríguez ◽  
Juan A. Santana ◽  
Dalvin Méndez-Hernández
Keyword(s):  
Aqueous Solutions ◽  
Solvent Effects ◽  
Linear Correlation ◽  
Correlation Coefficients ◽  
Energy Difference ◽  
Orbital Energy ◽  
Difference Approximation ◽  
Redox Potentials ◽  
Correlation Models ◽  
Solvent Model

<p>In this study we use the molecular orbital energy approximation (MOEA) and the energy difference approximation (EDA) to build linear correlation models for the redox potentials of 53 organic compounds in aqueous solutions. The molecules evaluated include nitroxides, phenols and amines. Both the MOEA and EDA methods yield similar correlation models, however the MOEA method is less computationally expensive. Correlation coefficients (R2) below 0.3 and mean absolute errors above 0.25 V were found for correlation models built without solvent effects. When explicit water molecules and a continuum solvent model are added to the calculations, correlation coefficients close to 0.8 are reached and mean absolute errors below 0.18 V are obtained. The incorporation of solvent effects is necessary for good correlation models, particularly for redox processes of charged molecules in aqueous solutions. A comparison of the correlation models from different methodologies is provided.<br></p>

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