Difference between revisions of "Computational Chemistry II"
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Construct the following structure (R=H) | Construct the following structure (R=H) | ||
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[[File:IMG_1082.jpg|600px|thumb|left|alt text]] | [[File:IMG_1082.jpg|600px|thumb|left|alt text]] | ||
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Submit a job HF/Routine | Submit a job HF/Routine | ||
Determine how well this level of calculation matches the values from the crystal structure. | Determine how well this level of calculation matches the values from the crystal structure. | ||
Revision as of 00:02, 13 March 2019
These are additional computational activities...
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
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 Bonding
Construct the following structure (R=H)
[-
-]
Submit a job HF/Routine
Determine how well this level of calculation matches the values from the crystal structure.