Report: Introduction (total 5) (5) Relevant and referenced context provided for the project, well written · Explain what computational chemistry is and the importance of it. Show brief understanding...

Computational chemistry, analysisng the results from gaussian and comparing them with published results


Report: Introduction (total 5) (5) Relevant and referenced context provided for the project, well written · Explain what computational chemistry is and the importance of it. Show brief understanding of data sets used and how they were developed. · The uses and applications of computational chemistry in past and today. Eg, (molecular interactions, NMR, IR, Molecular electrostatic potential (MEP), UV-vis spectrum, Valence ionisation spectrum · Show general understanding of the molecule Phenethylamine. Its structure, usages and importance of study using computational chemistry etc.) · How computational chemistry be used on this molecule to resolve certain issues. Literature Review (total 15) · Use literature review on the molecule Phenethylamine. Show comparison of some studies using computational chemistry and real time. · Show/explain how computational chemistry over time have improved our knowledge about the molecule. · Please use studies where NMR, IR and MEP have been performed on phenethylamine. Explain the importance of analysing these properties of the molecule. (0-3) Addresses the broad area of interest of computational chemistry (0-3) Uses appropriate examples from the literature (0-3) Good theoretical backing (0-3) Well referenced (0-3) Defines the research aims Summary/conclusion Summarise your findings about Phenethylamine Summarise the important of computation chemistry and the future implications of computational chemistry MEP scans MEP scan of optimised structure of Phenethylamine (ground state, lowest energy molecule)?: MEP scan of Phenethylamine conformer: · Compare the above structures and MEP scans of it · Compare it with a published result if you can find it, just find an article which shows the importance of structure of phenethylamine · How change in structure leads to conformation changes (+ve/_-ve changes) · Explain how such changes affect the behaviour of molecule and its binding capacity NMR results NMR spectrum of phenethylamine NMR peaks summary – please find published result of NMR studies and compare the results with the table or the spectrum # Shielding (ppm) Degeneracy Element atom Shielding (ppm) (this exp) Published results 24.2653000000 3.0000 H 7,8,10 24.3821000000 2 H 11,9 28.6380000000 1 H 16 28.7933000000 1 H 14 29.1058000000 1 H 17 29.2685000000 1 H 13 30.7533000000 1 H 20 31.2422000000 1 H 19 54.3688000000 1 H 3 67.8543000000 1 C 2 68.2800000000 1 C 4 68.5959000000 1 C 1 68.8496000000 1 C 5 71.4351000000 1 C 6 141.6287000000 1 C 15 148.8082000000 1 C 12 231.5666000000 1 N 18 Optimisation Graph showing optimisation of phenethylamine from a point of high total energy leading to lowest energy found (ground state) Labelled image of the optimised structure, try and find previous studies/results showing a similar optimised image Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES4 YES, stationary point found - showing the molecule is fully converged. RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000371 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-2.004555D-09 Optimization completed. -- Stationary point found. Electronic spatial extent (au):= 1539.0517 [shows how big the molecule is] Dipole moment (field-independent basis, Debye): [proves that molecule is dipole hence why important to calculate IR] X= -0.2043 Y= 0.9604 Z= -0.8314 Tot= 1.2866 Job cpu time: 0 days 0 hours 28 minutes 25.0 seconds. Elapsed time: 0 days 0 hours 27 minutes 10.4 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Nov 09 12:50:37 2021. [shows normal termination of job hence optimisation completed normally]
Nov 15, 2021
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