Mini Project

The purpose of this part of the project is to use the techniques you have learned on an interesting problem. This is also the part of the lab where you can be more independent.

important Check your progress regularly with a demonstrator or Dr. Hunt to ensure you are on the right track, and have not done too much or too little. In open ended projects it can be difficult to get the balance between number of calcuations vs the amount of interpretation correct.

important Ask us questions! Early rather than late. You will get far more out of the project, and even have fun, if you have a clear idea of what you are doing. If you have problems, ask about why the problem has arisen, don't just try to fix it and move on.

Quality and quanitity for your project:

• You should expect to study 2-3 molecules.
• try to choose a group of molecules with between 5-30 atoms
• you could consider conformers or isomers, a reaction energy, or the vibrational spectrum of your molecules
• you must examine the electronic structure analysing the MOs of one molecule in some detail

Where to get ideas for the mini project:

• Carrying out a project that investigates and allows you to compare electronic or structural effects are good.
• if there is something you find particularly interesting from your inorganic lectures
• looking through "Inorganic Chemistry" by Housecroft and Sharpe can offer inspiration. Most of the molecules examined in this text are within computational reach and the text often highlights interesting bonding, structural or electronic properties that can be used as the starting point for a project.
• equally if you have been reading the literature and find a particularly fascinating paper to topic you wish to explore this is encouraged
• don't choose a molecule with extensive or bulky ligands, often such ligands are used so that the synthetic chemist can crystalise their product ... we don't need them! And they make the calculation much, much longer ... you won't have time to finish.