Solvent effects

We're going to follow a bimolecular substitution reaction, and the effect of solvent on it.

1. Construct the Br^-···CH₃Cl system
2. Choose the following setup:
   • XC functional: OPBE (GGA)
   • Relativity: Scalar
   • Basis set: TZP
   • Frozen core: Small
   • Numerical quality: Good
3. Save
4. Run

Analysis

1. Add COSMO Solvation
2. Check its effect

Further reading

• P. Vermeeren, T. Hansen, P. Jansen, M. Swart, T.A. Hamlin, and F.M. Bickelhaupt
  "A Unified Framework for Understanding Nucleophilicity and Protophilicity in the S_N2/E2 Competition"
  Chem. Eur. J. 2020, 26, 15538-15548 Abstract Open access Cover
  10.1002/chem.202003831
• T. Hamlin, M. Swart and F.M. Bickelhaupt
  "Nucleophilic Substitution (S_N2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents and Solvent"
  ChemPhysChem 2018, 19, 1315-1330 Abstract Cover Cover-profile Open access
  10.1002/cphc.201701363