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SUMMARY:Using Molecular DFT to Study Dichloromethane under High Pressure. 
 - Jean-Marc Lude\, CEA Saclay
DTSTART:20260302T140000Z
DTEND:20260302T143000Z
UID:TALK243304@talks.cam.ac.uk
CONTACT:Alexander R Epstein
DESCRIPTION:In this work\, we extend Molecular Density Functional Theory (
 MDFT) to investigate the effect of high pressure on solvation and chemical
  reactivity. As a representative case study\, we consider a Diels–Alder 
 reaction in model nonpolar and polar CH₂Cl₂ solvents. MDFT enables the
  efficient calculation of solvation free energies for molecular structures
  along the reaction pathway over a broad pressure range. By combining thes
 e solvation contributions with electronic Density Functional Theory (eDFT)
  calculations that provide gas-phase energetic differences between reactan
 ts\, transition states\, intermediates\, and products\, we construct full 
 reaction free energy profiles from ambient pressure up to 1.5 GPa.\nPartic
 ular attention is devoted to the solvent dielectric response and its influ
 ence on reaction kinetics. The model reproduces the experimental dielectri
 c constant at moderate pressures (0–0.2 GPa) and predicts its significan
 t increase in the GPa regime. Our results are consistent with experimental
  observations\, showing that high pressure promotes the reaction and induc
 es a trans/cis diastereoselectivity in the product distribution.\nThe anal
 ysis highlights the central role of electrostatic interactions in driving 
 these effects. Moreover\, the activation volume—a key quantity character
 izing pressure-dependent reactivity—is obtained directly from the comput
 ed free energy profiles. The calculated values are in good agreement with 
 typical experimental measurements.\nOverall\, this work demonstrates that 
 coupling MDFT with electronic DFT provides an efficient and predictive fra
 mework to investigate pressure effects on chemical reactions in solution.
LOCATION:https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT0
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