First Principles pKa Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent …
CCR Sutton, GV Franks, G da Silva - The Journal of Physical …, 2012 - ACS Publications
Aqueous p K a values are calculated from first principles for a set of carboxylic acids using
the SMD solvation model with various model chemistries, thermodynamic cycles, and
treatments of explicit solvation. In all, 108 unique theoretical protocols are examined. The
direct (D) and water proton exchange (PX) cycles are trialled along with a new approach,
termed the semidirect (SD) cycle. The SD thermodynamic cycle offers some improvements
over the D and PX schemes, as it bypasses the gas-phase heterolytic bond dissociation …
the SMD solvation model with various model chemistries, thermodynamic cycles, and
treatments of explicit solvation. In all, 108 unique theoretical protocols are examined. The
direct (D) and water proton exchange (PX) cycles are trialled along with a new approach,
termed the semidirect (SD) cycle. The SD thermodynamic cycle offers some improvements
over the D and PX schemes, as it bypasses the gas-phase heterolytic bond dissociation …
[引用][C] First Principles pKa Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent …
SC CR - 2012
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