Mini Project

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No radicals, no unpaired spin systems

Add more detailed comments about energy differences
clarify diff between freq and pop calcs
report freq calc second not third

Investigate aromaticity since many students have extensive missconceptions on this

lewis acids and bases

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CL3ALPX3

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Comment in the lab on the unreliable nature of the LUMO ornitals

Investigation of diimine ligands:

a really nice wiki

ALF4- vs Alcl4- etc/

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PF3 and it's hypervalent analogues - PF5 and PF6-1

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emphasise the hybrid vs MO nature of bonding descriptions

Mini project: Bent's rules applied to simple carbene systems

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investigating the change of charge on a molecule

Mini Project: Trimethylamine, Trimethylphosphine, Trisilylamine and Trisilylphosphine

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borazine derivatives

wiki, wikiwiki

changing the substituents on the cyclopentadienyl ligand have on the bonding between the ligand and the metal centre

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Siloxanes

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Benzene analogues

wiki substituted NR3 and PR3 complexes

Haloaluminate ionic liquids for Al production

Ionic liquids are important solvents for electrochemical reactions, one of which is the deposition of Al. Normally this reaction has to be carried out at a very high temperature. A solution composed of large organic cations and Cl anions is added to AlCl₃ which then forms a mixture of ions, called an ionic liquid. In this case a chloroaluminate melt with AlCl₄- and Al₂Cl₇- anions. Ionic liquids are important for the purification of metals, because they have much lower melting points and hence less energy is required for the electrochemical deposition.

What is the structure of AlCl₃ and these anionic species? What is the bonding like? Which is more stable: (a) two AlCl₃ molecules and a Cl- anion (b) one AlCl₃ and one AlCl₄- anion (c) one Al₂Cl₇- anion. (compute the energy of each species individually and then add the energies for each combination together and compare the totals, eg 2*E(AlCl₃)+E(Cl-) compared to E(AlCl₃)+E(Cl-)+E(AlCl₄-) compared to E(Al₂Cl₇-). Be sure to use exactly the same level and basis set for each calculation and ensure you have fully optimised your structures. wiki