Computational Chemistry II

These are additional computational activities...

WebMO 18.0

Computation of Thermodynamic Data

Calculation

optimize and vibrational frequency

3.8088e-4 H = 1 kJ/mol

Heat of Combustion

http://homepages.gac.edu/~anienow/CHE-371a/Labs/Heats%20of%20Formation.pdf

pKa

https://www.uow.edu.au/~adamt/Trevitt_Research/Links_files/pKa%20workshop%20slides.pdf

NMR Computations

https://en.wikipedia.org/wiki/Tetramethylsilane

https://en.wikipedia.org/wiki/Chemical_shift

Calculation

optimize energy first using B#LYP/6-31G(d)

then do NMR calculation using optimized geometry

view NMR setting TMS shift to 0.0.

13C NMR

1H NMR

Peptide Bond

Construct the following structure (R=H)

alt text

Submit a job Energy Optimization/HF/Routine

Determine how well this level of calculation matches the values from the crystal structure.

Visualizing Protein Structure

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