# 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