Solubility of water in liquid hydrocarbons: a bridge between the polarizable continuum model and the mobile order theory

2002 ◽  
Vol 5 (2) ◽  
pp. 363-368 ◽  
Author(s):  
Claudio Amovilli ◽  
Franca Maria Floris
Keyword(s):  
Continuum Model ◽  
Order Theory ◽  
Polarizable Continuum Model ◽  
Liquid Hydrocarbons ◽  
Mobile Order Theory ◽  
Polarizable Continuum ◽  
Mobile Order

Solvent and temperature effects on the tautomerization of a carbonitrile molecule: A conductor-like polarizable continuum model (CPCM) study

2021 ◽  
Vol 20 (1) ◽  
pp. 59-68
Author(s):  
Zohreh Khanjari ◽  
Bita Mohtat ◽  
Reza Ghiasi ◽  
Hoorieh Djahaniani ◽  
Farahnaz Kargar Behbahani
Keyword(s):  
Gas Phase ◽  
Solvent Effects ◽  
Continuum Model ◽  
Solvent Polarity ◽  
Polarizable Continuum Model ◽  
Dielectric Constants ◽  
Frontier Orbitals ◽  
Reaction Field ◽  
Polarizable Continuum ◽  
Homo Lumo

This research examined the effects of solvent polarity and temperature on the tautomerization of a carbonitrile molecule at CAM-B3LYP/6-311G (d,p) level of theory. The selected solvents were n-hexane, diethyl ether, pyridine, ethanol, methanol, and water. The solvent effects were examined by the self-consistent reaction field theory (SCRF) based on conductor-like polarizable continuum model (CPCM). The solvent effects were explored on the energy barrier, frontier orbitals energies, and HOMO-LUMO gap. Dependencies of thermodynamic parameters (ΔG and ΔH) on the dielectric constants of solvents were also tested. Specifically, the temperature dependencies of the thermodynamics parameters were studied within 100–1000 K range. The rate constant of the tautomerism reaction was computed from 300 to 1200 K, in the gas phase.

THEORETICAL CALCULATION OF pKb VALUES FOR ANILINES AND SULFONAMIDE DRUGS IN AQUEOUS SOLUTION

2012 ◽  
Vol 11 (02) ◽  
pp. 283-295 ◽  
Author(s):  
BAHRAM GHALAMI-CHOOBAR ◽  
ALI GHIAMI-SHOMAMI ◽  
PARIA NIKPARSA
Keyword(s):  
Gas Phase ◽  
Continuum Model ◽  
Correlation Equation ◽  
Polarizable Continuum Model ◽  
Free Energies ◽  
Pcm Model ◽  
Solvation Models ◽  
Polarizable Continuum ◽  
Better Than ◽  
Good Agreement

In this work, calculations of p K b values have been performed for aniline and its substituted derivatives and sulfonamide drugs by using Gaussian 98 software package. Gas-phase energies were calculated with HF /6-31 G ** and B3LYP /6-31 G ** levels of theory. Free energies of solvation have been computed using the polarizable continuum model (PCM), conductor-like polarizable continuum model (CPCM) and the integral equation formalism-polarizable continuum model (IEFPCM) at the same levels which have been used for geometry determination in the gas-phase. The results show that the calculated p K b values using the B3LYP /6-31 G ** are better than those using the corresponding HF /6-31 G **. At first, the correlation equation was found to determine the p K b values of the investigated anilines. Then, this correlation equation was used to calculate the p K b values of the sulfonamide drugs. The results obtained indicate that the PCM model is a suitable solvation model for calculating p K b values in comparison to the other solvation models. For the investigated compounds a good agreement between the experimental and the calculated p K b values was also observed.

A new discretization for the polarizable continuum model within the domain decomposition paradigm

2016 ◽  
Vol 144 (5) ◽  
pp. 054101 ◽  
Author(s):  
Benjamin Stamm ◽  
Eric Cancès ◽  
Filippo Lipparini ◽  
Yvon Maday
Keyword(s):  
Domain Decomposition ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Polarizable Continuum

Solubility of the pesticide diuron in organic nonelectrolyte solvents. Comparison of observed vs. predicted values based upon Mobile Order theory

2000 ◽  
Vol 78 (2) ◽  
pp. 184-190 ◽  
Author(s):  
Karina M De Fina ◽  
Tina L Sharp ◽  
Michael A Spurgin ◽  
Ivette Chuca ◽  
William E Acree, Jr. ◽  
...  
Keyword(s):  
Order Theory ◽  
Average Absolute Deviation ◽  
Absolute Deviation ◽  
Solubility Predictions ◽  
Mobile Order Theory ◽  
Dimethyl Urea ◽  
Organic Nonelectrolyte ◽  
Predicted Values ◽  
Alcohol Solvents ◽  
Mobile Order

Experimental solubilities are reported at 25.0°C for diuron (also called 3-(3,4-dichlorophenyl)-1,1-dimethyl urea) dissolved in 49 different organic nonelectrolyte solvents containing ether-, chloro-, hydroxy-, ester-, methyl-, and tert-butyl-functional groups. Results of these measurements are used to test the applications and limitations of expressions derived from Mobile Order theory. For the 28 nonalcoholic solvents for which predictions could be made computations show that Mobile Order theory does provide fairly reasonable estimates of the saturation mole fraction solubilities. Average absolute deviation between predicted and observed values is 60.1%. Diuron solubilities in the alcohol solvents are used to calculate stability constants for presumed solute-solvent hydrogen bonds that are believed to occur in solution.Key words: pesticide, diuron solubilities, organic nonelectrolyte solvents, solubility predictions.

Thermodynamics of Mobile Order Theory. Part 4. Comparison of Experimental and Predicted Solubilities for Trans-Stilbene

2000 ◽  
Vol 38 (3) ◽  
pp. 333-343 ◽  
Author(s):  
Lindsay E. Roy ◽  
Carmen E. Hernández ◽  
Karina M. De Fina ◽  
William E. Acree
Keyword(s):  
Order Theory ◽  
Trans Stilbene ◽  
Mobile Order Theory ◽  
Mobile Order
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