Calculation of the Hydration Free Energy Difference between Pyridine and Its Methyl-Substituted Derivatives by Computer Simulation Methods

2005 ◽  
Vol 109 (16) ◽  
pp. 8097-8102 ◽  
Author(s):  
Lívia Pártay ◽  
Pál Jedlovszky ◽  
Gábor Jancsó
Keyword(s):  
Computer Simulation ◽  
Free Energy ◽  
Energy Difference ◽  
Simulation Methods ◽  
Hydration Free Energy ◽  
Free Energy Difference

Computer simulation results for the free-energy difference between B-DNA and Z-DNA

2000 ◽  
Vol 12 (8A) ◽  
pp. A327-A332 ◽  
Author(s):  
José L F Abascal ◽  
Juan Carlos Gil Montoro
Keyword(s):  
Computer Simulation ◽  
Free Energy ◽  
Energy Difference ◽  
Free Energy Difference ◽  
Simulation Results ◽  
Z Dna

Hydrogen bonding solvent effect on the basicity of primary amines CH3NH2, C2H5NH2, and CF3CH2NH2

1981 ◽  
Vol 59 (1) ◽  
pp. 151-155 ◽  
Author(s):  
Yan K. Lau ◽  
P. Kebarle
Keyword(s):  
Free Energy ◽  
Energy Difference ◽  
Ion Source ◽  
Primary Amines ◽  
Hydration Free Energy ◽  
Ion Hydration ◽  
Free Energy Difference ◽  
Source Pressure ◽  
Pulsed Electron Beam ◽  
Good Agreement

The equilibria RNH3+(H2O)n−1 + H2O = RNH3+(H2O)n were measured for R = CH3, C2H5, and CF3CH2 from n = 1 to n = 3 with a pulsed electron beam high ion source pressure mass spectrometer. The proton and hydrate transfer equilibria CH3NH3+(H2O)n + C2H5NH2 = CH3NH2 + C2H5NH3+(H2O)n were measured for n = 0 to n = 3. These data allow the evaluation of ΔH0 and ΔG0 for the reactions: R0NH3+(H2O)n + RNH3+ = R0NH3+ + RNH3+(H2O)n. ΔH0 = δΔH00,n(RNH3+), ΔG = δΔG00,n(RNH3+). These data are compared with δΔE0,3 (STO-3G) evaluated by Hehre and Taft. In general good agreement is observed at n = 3. The δΔH00,3(RNH3+) ≈ δΔE0,3(RNH3+) are also found close to the ion hydration free energy difference in aqueous solutions.

Hydration free energy difference of acetone, acetamide, and urea

2008 ◽  
Vol 129 (16) ◽  
pp. 164501 ◽  
Author(s):  
Pál Jedlovszky ◽  
Abdenacer Idrissi
Keyword(s):  
Free Energy ◽  
Energy Difference ◽  
Hydration Free Energy ◽  
Free Energy Difference
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