CHem673
Symmetry & Group theory in CHEMISTRy
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This course provides an introduction to the fundamentals and applications of the theory of group representations in chemistry. There are two credit options available. The 2 credit version of the course will introduce the basic properties of groups, symmetry groups, and group representations, as well as applications to MO theory, vibrational spectra, and ligand field theory. In the 3 credit version of the course, we will explore group theory in literature, covering topics such as M–M bonding and examples in bioinorganic, organometallic, and solid state chemistry.
Learning Outcomes:
2 credits:
1. Understand the basics of group theory and how to apply the theory to molecular structure and bonding
2. Use group theory to predict spectroscopic and physical properties of molecules
3 credits:
3. Learn basic DFT calculations and apply those calculations to the theory covered in the first 2/3 of the course.
Syllabus & Problem Sets
Example Exams
End of Semester Project
3 credit students
In a group of 2-3 students, you will select an article (with a corresponding question) from eCampus to present to your classmates. For your selected article, you will answer the question using group theory methods/applications discussed in this class. Along with your own written analysis, you must also incorporate calculations using Gaussian to support your conclusions. Do your conclusions fall in line with results/discussions in the paper? In order to support your conclusions, you should not only analyze the compound(s) in the paper, but explore alternate model(s) using group theory and calculations. It is expected that you will use additional references in your presentation and written summary (see below).
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Each group must present on a different topic. Paper selections are on a first come first serve basis.If you would like to propose your own article, or change the question of Articles 1 – 8 below, it must be approved first by the instructor. Articles 1 – 8 can be found on eCampus.
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Article 1 – Do you agree with the Cr–Cr bond order assignment for Ar’CrCrAr’, where Ar’ = C6H3-2,6(C6H3-2,6-Pri2)2?
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Article 2 – Do you agree with the Co–O bond order assignment of complex 4?
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Article 3 – Do you agree with the new oxidation assignment of Ti in titanium dioxide? (For this project, you will need to use a calculation program that supports solid state structure optimization)
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Article 4 – Do you agree with the electronic assignment for complex 4?
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Article 5 – Do you agree with the proposed bonding description of [W(IV)(CN)7]3-?
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Article 6 – Do you agree with the Ru–Ru bond order in compound 1?
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Article 7 – Do you think that the dinitrosyliron units discussed in this article are appropriate models for isoelectronic Cu(II) and Cu(I) compounds discussed in references 4-9?
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Article 8 – Do you think that 3 is a good model for a single iron site of the FeMo-cofactor?
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The final project must include:
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A power point presentation, which will be given during class as a group (100 points)
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Each studentmust provide a written summary of their presentation (100 points, due the day of your presentation), with the following sections:
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Introduction – give some background on your topic. What question were you assigned to answer? How will you go about answering the question?
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Experimental – discussion of calculations/methods used to answer your question.
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Results/Discussion – a summary of your results (both written analysis and computations) and a discussion of their meaning.
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Conclusions – do you agree with the conclusions of the original paper? Why or why not?
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