Basis set dependence of solute-solvent interaction energy of benzene in water: A HF/DFT study

2008 ◽  
Vol 29 (11) ◽  
pp. 1725-1732 ◽  
Author(s):  
Laban Bondesson ◽  
Elias Rudberg ◽  
Yi Luo ◽  
Paweł Sałek
Keyword(s):  
Interaction Energy ◽  
Basis Set ◽  
Dft Study ◽  
Solvent Interaction ◽  
Solute Solvent Interaction

Erratum: Basis set dependence of solute-solvent interaction energy of benzene in water: A HF/DFT study

2011 ◽  
Vol 33 (3) ◽  
pp. 354-354
Author(s):  
Laban Bondesson ◽  
Elias Rudberg ◽  
Yi Luo ◽  
Paweł Sałek
Keyword(s):  
Interaction Energy ◽  
Basis Set ◽  
Dft Study ◽  
Solvent Interaction ◽  
Solute Solvent Interaction

Effets de solvant sur les fréquences des vibrateurs CD et CH de quelques haloformes

1970 ◽  
Vol 48 (21) ◽  
pp. 3362-3373 ◽  
Author(s):  
Inga Rossi ◽  
Nguyen-Van- Thanh ◽  
Claude Brodbeck ◽  
Claude Haeusler
Keyword(s):  
Frequency Shift ◽  
Interaction Energy ◽  
Liquid State ◽  
Cell Model ◽  
Approximation Formula ◽  
Dispersion Energy ◽  
Polar Solvents ◽  
Solvent Interaction ◽  
Solute Solvent Interaction ◽  
Induction Energy

The frequencies of the fundamental C—D and C—H stretching band and the overtones have been measured for CDCl3 and CHBr3 in some nonpolar and some slightly polar solvents.We have pointed out that the mechanical anharmonicity of these vibrations is strong and solvent-dependent. Therefore, the approximation [Formula: see text] is not valid for the vibrators considered in this work.The solute–solvent interaction energy is the sum of induction, dispersion, and orientation energies (for polar solvents). Calculations based on the cell model for the liquid state showed that induction energy is of slight influence with respect to dispersion energy, which is greatly responsible for the observed frequency shift.

Solvation thermodynamics of cyclohexane

2000 ◽  
Vol 78 (9) ◽  
pp. 1233-1241
Author(s):  
Giuseppe Graziano
Keyword(s):  
Liquid Phase ◽  
Gibbs Energy ◽  
Interaction Energy ◽  
Theoretical Approach ◽  
Excluded Volume ◽  
Pure Liquid ◽  
Solvent Interaction ◽  
Solvation Thermodynamics ◽  
Work Of Cavity Creation ◽  
Solute Solvent Interaction

The solvation thermodynamics of cyclohexane in pure liquid phase and in water is analyzed by means of the theoretical approach developed by Lee. The sum of the work of cavity creation and the dispersive solute–solvent interaction energy reproduces well the experimental Gibbs energy values over the whole temperature range 5–100°C. This implies that the purely structural solvent reorganization is an exactly compensating process in both liquids. The dispersive solute–solvent interaction energy is larger in magnitude in cyclohexane than in water, whereas the work of cavity creation is larger in water than in cyclohexane. Therefore, both terms contrast the transfer of cyclohexane from pure liquid phase to water, determining its hydrophobicity. This mechanism qualitatively corresponds to that operative in the case of benzene.Key words: hydrophobicity, cavity creation, excluded volume, dispersive interactions, enthalpy–entropy compensation.

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