Analytical RISM-MP2 free energy gradient method: Application to the Schlenk equilibrium of Grignard reagent

Toshifumi Mori, Shigeki Kato

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)159-163
Number of pages5
JournalChemical Physics Letters
Volume437
Issue number1-3
DOIs
Publication statusPublished - Mar 22 2007
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Analytical RISM-MP2 free energy gradient method: Application to the Schlenk equilibrium of Grignard reagent'. Together they form a unique fingerprint.

Cite this