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Monday, 6. January 2020

The basics of the project (to start)

Essentially, this project at this point is going to be investigating the nature of the ionic catalysis on certain model systems through a three stage process:

  1. Optimise the geometry (gaussian)
    • M06-2x/aug-cc-pVDZ
    • SMD - Ethanol/THF
  2. Obtain the MOs using HF/aug-cc-PVTZ in gas pahse
  3. Run SAPT to get a decomposition of the energy between the two atoms of which we’re probing the bond in question (PSI4)

This will be done by putting a single molecule to test with a single potential catalyst (cation, anion, metal catalyst) and using SAPT to determine the nature of the change

The groups:

Base Cations Anions Metals
Ethane Tetramethylammonium \(\ce{Cl-}\) \(\ce{Pd^2+}\)
Ethene Tetramethylphosphanium \(\ce{BF4-}\) \(\ce{Ni^2+}\)
Ethyne 1,1-dimethylpyrrolidin-1-ium \(\ce{BF2(CF3)2}\)
Benzene 1,3-dimethyl-2H-imidazole \(\ce{C(CN)3-}\)
Furan \(\ce{N(CN)2-}\)
Pyrole \(\ce{N(SOOCF3)2-}\)

Symmetry Adapted Perturbation Theory (SAPT)

Provides a means of calculating and pulling apart the non-covalent components of a bond.

Breaks the energy down in to the components:

  1. Electronic energy
  2. Induction
  3. Dispersion energy
  4. Exchange energy
  5. CT..?

Run with SAPT on Psi4