TY - JOUR
T1 - Analytical RISM-MP2 free energy gradient method
T2 - Application to the Schlenk equilibrium of Grignard reagent
AU - Mori, Toshifumi
AU - Kato, Shigeki
N1 - Funding Information:
This work was supported by the Grant-in-Aid for the Scientific Research from the Ministry of Education and Science, Japan.
PY - 2007/3/22
Y1 - 2007/3/22
N2 - We present a method to evaluate the analytical gradient of reference interaction site model Møller-Plesset second order free energy with respect to solute nuclear coordinates. It is applied to calculate the geometries and energies in the equilibria of the Grignard reagent (CH3MgCl) in dimethylether solvent. The Mg-Mg and Mg-Cl distances as well as the binding energies of solvents are largely affected by the dynamical electron correlation. The solvent effect on the Schlenk equilibrium is examined.
AB - We present a method to evaluate the analytical gradient of reference interaction site model Møller-Plesset second order free energy with respect to solute nuclear coordinates. It is applied to calculate the geometries and energies in the equilibria of the Grignard reagent (CH3MgCl) in dimethylether solvent. The Mg-Mg and Mg-Cl distances as well as the binding energies of solvents are largely affected by the dynamical electron correlation. The solvent effect on the Schlenk equilibrium is examined.
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U2 - 10.1016/j.cplett.2007.02.018
DO - 10.1016/j.cplett.2007.02.018
M3 - Article
AN - SCOPUS:33847271076
SN - 0009-2614
VL - 437
SP - 159
EP - 163
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -