Second year

6 Jul 2018

Getting to Know the MetalPDB

Submitted by Anthony L. Fernandez, Merrimack College
Evaluation Methods: 

I reviewed student answers to this assignment and evaluated their contributions to the discussion that took place. I also tried to keep track of how much they used information obtained from this site during their literature presentations.

 
Evaluation Results: 

This assignment is quite straightforward and the 6 of 8 students who completed the assignment had little trouble coming up with correct answers for all of the questions.

 

At the end of the semester, each student had to give two presentations on bioinorganic topics. They were expected to discuss the metal coordination environment and how "normal" it was, as well as the possibility of substituting another metal into the coordination sphere. One student used information from the MetalPDB in both of her presentations, three students used information in one of their presentations, and four students did not include information from the site in either presentation.

 

Description: 

When teaching my advanced bioinorganic chemistry course, I extensively incorporate structures from Protein Data Bank in both my assignments and classroom discussions and mini-lectures. I also have students access structures both in and out of class as they complete assignments.

 

I expect my students to use this site to obtain information for their assignments and presentations. This activity is a self-paced introduction to the site that my students complete outside of class. This activity has students use the site to obtain information about metal coordination environments, the common geometries adopted by metals in biological environments, and the common ligands that are used to bind metals.

Learning Goals: 

After completing this exercise, students should be able to:

  • access the MetalPDB site,

  • obtain statistics pertaining to the number of metal-containing structures in the PDB,

  • determine the most common geometry observed for a particular metal in a biological structure,

  • identify the most common ligands attached to the metal when bound in a biological macromolecule, and

  • find information such as the function of, the coordination geometry of, and the coordinated ligands bound to a metal ion in a specific structure from the PDB.

Equipment needs: 

Students need access to the internet and a web browser that is capable of running JavaScript and JSmol. This site is accessible on devices running iOS, but the layout of the site works better on a laptop screen.

Prerequisites: 
Corequisites: 
Implementation Notes: 

I used the MetalPDB site for the first time in my Bioinorganic Chemistry course during the Spring 2018 semester. I routinely use the PDB to access structures of metal-containing biological macromolecules in both my advanced and foundation-level courses, but it can be very hard to find structures wth specific metals. I used this site to find structures that I could use as examples in class.

 

I also have students use the site to get background information about metal geometry and common ligands for their assignments and presentations. I ask them to complete this activity outside of class. I usually distribute this as a Google Doc to my students (through Google Classroom) so that I have access to all of their responses.

 

For several of the questions/groups of questions, I assign individual members of the class specific geometries (question #5), metals (questions #6-9), or PDB structures (questions #11-13) and we pool their answers in class. We then spend about 30-45 minutes in class discussing the results and search for commonalities and connections to other structures that we have already discussed in class.

 
Time Required: 
1-2 hours (outside of class by student); 30-45 minutes in class (including discussion of related topics)
25 Jun 2018

Orbital Overlap and Interactions

Submitted by Jocelyn Pineda Lanorio, Illinois College
Evaluation Methods: 

Evaluation was conducted by the instructor walking around the computer lab to check progress and address the issues students had.

Evaluation Results: 

This LO was implemented once in advanced inorganic chemistry composed of 5 chemistry major students. Students clearly identified the type of orbital interactions and differentiated bonding, nonbonding, and antibonding MOs. Students commented that this is a great in-class activity before the discussion of MOs for diatomic molecules (Chapter 5 of MFT).

Description: 

This is a simple in-class activity that asks students to utilize any of the given available online orbital viewers to help them identify atomic orbital overlap and interactions. 

Learning Goals: 

Following the activity, students will be able to:

  1. draw the s, p, and d atomic orbitals using the given coordinate axes
  2. analyze the orbital interaction by looking at their symmetry and overlap (or lack of)
  3. differentiate s, p, d, and nonbonding molecular orbital

 

Equipment needs: 

Internet connection and computer

Prerequisites: 
Corequisites: 
Implementation Notes: 

This activity should be run in a computer lab.

Time Required: 
15 to 20 minutes
23 Jun 2018
Evaluation Methods: 

Students answer several questions prior to the in class discussion. These answers can be collected to assess their initial understanding of the paper prior to the class discussion. Assessment of the in class discussion could be based on students’ active participation and/or their written responses to the in class questions.

Evaluation Results: 

This Learning Object was developed as part of the 2018 VIPEr Summer Workshop and has not yet been used in any of our classes, but we will update this section after implementation.

Description: 

This is a literature discussion based on a 2018 Inorganic Chemistry paper from the Lehnert group titled “Mechanism of N–N Bond Formation by Transition Metal–Nitrosyl Complexes: Modeling Flavodiiron Nitric Oxide Reductases“(DOI: 10.1021/acs.inorgchem.7b02333). The literature discussion points students to which sections of the paper to read, includes questions for students to complete before coming to class, and in class discussion questions. Several of the questions address content that would be appropriate to discuss in a bioinorganic course. Coordination chemistry and mechanism discussion questions are also included.

 

Corequisites: 
Prerequisites: 
Learning Goals: 

A successful student will be able to:

  • Evaluate structures of metal complexes to identify coordination number, geometry (reasonable suggestion), denticity of a coordinated ligand, and d-electrons in FeII/FeIII centers.

  • Describe the biological relevance of NO.

  • Identify the biological roles of flavodiiron nitric oxide reductases.

  • Identify the cofactors in flavodiiron nitric oxide reductase enzymes and describe their roles in converting NO to N2O.

  • Describe the importance of modeling the FNOR active site and investigating the mechanism of N2O formation through a computational investigation.

  • Explain the importance of studying model complexes in bioinorganic chemistry and analyze the similarities/differences between a model and active site.

  • Write a balanced half reaction for the conversion of NO to N2O and analyze a reaction in terms of bonds broken and bonds formed.

  • Interpret the reaction pathway for the formation of N2O by flavodiiron nitric oxide reductase and identify the reactants, intermediates, transition states, and products.

 

A successful advanced undergrad student will be able to:

  • Explain antiferromagnetic coupling.

  • Apply hard soft acid base theory to examine an intermediate state of the FNOR mechanism and apply the importance of the transition state to product formation of N2O.

  • Apply molecular orbitals of the NO species and determine donor/acceptor properties with the d-orbitals of the diiron center.

Implementation Notes: 

This paper is quite advanced and long, so faculty should direct students to which sections they should read prior to the class discussion. Information about which parts of the paper to read for the discussion are included on the handout. Questions #7 and #8 are more advanced, and may be included/excluded depending on the level of the course.

Time Required: 
In-Class Discussion 1-2 class periods depending on implementation.
23 Jun 2018

Interpreting Reaction Profile Energy Diagrams: Experiment vs. Computation

Submitted by Douglas A. Vander Griend, Calvin College
Evaluation Methods: 

Having not run this yet because it was collaboatively developed as part of a IONIC VIPEr workshop, we suggest grading questions 1-9 for correctness, either during or after class. Students should be tested later with additional questions based on reaction profiles. The final 3 questions should prepare students to constructively discuss the merits/limitations of computational methods. after discussion, students could be asked to submit a 1-minute paper on how well they can describe the benefits/limitations of compuational chemistry.

Evaluation Results: 

Once we use this, we will report back on the results.

Description: 

The associated paper by Lehnert et al. uses DFT to investigate the reaction mechanism whereby a flavodiiron nitric oxide reductase mimic reduces two NO molecules to N2O. While being a rather long and technical paper, it does include several figures that highlight the reaction profile of the 4-step reaction. This LO is designed to help students learn how to recognize and interpret such diagrams, based on free energy in this case. Furthermore, using a simple form of the Arrhenius equation (eq. 8 from the paper) relating activation energy, temperature and rate, the student can make some initial judgements about how well DFT calculations model various aspects of a reaction mechanism such as the structure of intermediates and transition states, and free energy changes.

Learning Goals: 
Upon completing this activity, students will be able to:
  1. Interpret reaction profile energy diagrams.

  2. Use experimental and computational data to calculate half lives from activation energies and vice versa.

  3. Assess the value and limitations of DFT calculations.

Prerequisites: 
Course Level: 
Corequisites: 
Implementation Notes: 

Having not run this with a class, we can only suggest that this activity be run in a single class period.

We presume that students have been exposed to the basic idea of reaction profiles.

Teacher should hand out the paper ahead of time and reassure students that they are not going to be expected to understand many of the details of this dense computational research paper. Instead, students should read just the synopsis included on the handout.Teacher should then spend 5 - 10 minutes summarizing key aspects of paper: 1) it's about a nitric oxide reductase mimic that catalyzes the reaction 2NO → N2O + O; 2) NO is important signaling molecule; 3) DFT is a computational method to model almost any chemical molecule, including hypothetical intermediates and transition states.

Students should work through questions in groups of 2 - 4. The final question (12) is somewhat openended and the teacher should be prepared to lead a wrap up discussion on the benefits and limitations of computational chemistry.

Time Required: 
50 minutes
23 Jun 2018

Bonding in Tetrahedral Tellurate (updated and expanded)

Submitted by Jocelyn Pineda Lanorio, Illinois College
Evaluation Results: 

This LO was developed for the Summer 2018 VIPEr workshop, and has not yet been implemented. Results will be updated after implementation.

Description: 

This literature discussion is an expansion of a previous LO (https://www.ionicviper.org/literature-discussion/tetrahedral-tellurate) and based on  a 2008 Inorganic Chemistry article http://dx.doi.org/10.1021/ic701578p

Corequisites: 
Prerequisites: 
Learning Goals: 

Upon completion of this activity, students will be able to:

  1. Identify the key aspects of a primary publication including significance, synthetic methods, and product characterization.
  1. Identify isoelectronic species by drawing Lewis Structures.  
  1. Apply standard NMR shielding/deshielding concepts to interpret heteronuclear NMR spectra.
  1. Identify experimental protocols and reaction conditions.
  1. Discuss how the various experimental methods in the article provide evidence of the structure of the compound.
  1. Recognize scientific nomenclature relevant to the research article.
  1. Identify the relationship of telluric acid and tellurate to the related species given in the paper based on periodic trends. (Periodic Acid - isoelectronic; Sulfuric and Selenic acid - same column)
  1. Compare bond lengths for species in the paper.
  1. Identify the point group of the TeO42- with all the same Te-O bond lengths and when with different Te-O bond lengths.
  1. Predict the product(s) and by-products of a chemical reaction.
  1. Identify species and intermolecular interactions in a crystal structure.

 

Related activities: 
Implementation Notes: 

Students are asked to read the paper and answer the discussion questions before coming to class. 

Time Required: 
50 +
22 Jun 2018
Evaluation Methods: 

An answer key is included for faculty.

Evaluation Results: 

This LO was developed for the summer 2018 VIPEr workshop, and has not yet been implemented.  Results will be updated after implementation.

Description: 

This acitivty is a foundation level discussion of the Nicolai Lehnert paper, "Mechanism of N-N Bond Formation by Transition Metal-Nitrosyl Complexes: Modeling Flavodiiron Nitric Oxide Reductases".  Its focus lies in discussing MO theory as it relates to Lewis structures, as well as an analysis of the strucutre of a literature paper.

Prerequisites: 
Corequisites: 
Course Level: 
Learning Goals: 

Upon completion of this activity, students will be able to:

  1. Write a balanced half reaction for the conversion of NO to N2O and analyze a reaction in terms of bonds broken and bonds formed.

  2. Evaluate the structures of metal complexes to identify coordination number, geometry (reasonable suggestion), ligand denticity, and d-electron count in free FeII/FeIII centers.

  3. Recognize spin multiplicity of metal centers and ligand fragments in a complex.

  4. Interpret a reaction pathway and compare the energy requirements for each step in the reaction.

  5. Draw multiple possible Lewis Structures and use formal charges to determine the best structure.

  6. Draw molecular orbital diagrams for diatomic molecules.

  7. Identify the differences in bonding theories (Lewis vs MO), and be able to discuss the strengths and weaknesses of each.

  8. Interpret calculated MO images as σ or π bonds.

  9. Identify bond covalency by interpreting molecular orbital diagrams and data.

  10. Define key technical terms used in an article.

  11. Analyze the structure of a well written abstract.

  12. Identify the overall research goal(s) of the paper.

  13. Discuss the purposes of the different sections of a scientific paper.

Implementation Notes: 

The paper in which this discussion is centered around is very rich in concepts, and will take time for students to digest.  As the technical level is higher than most foundation level course, it is strongly recommended that students focus on the structure of the paper, and not the read the entire paper.  The discussion is modular with focuses on both MO theory drawn form the paper, as well as a general anatomy of how literature papers are organized and what constitutes a good abstract.  Either focus could take a single 50 minute lecture, with two being necessary to complete both aspects.  Instructors can choose either focus, or both depending on their course learning goals.

This was developed during the 2018 VIPEr workshop and has not yet been implemented.  The above instructions are a guide and any feedback is welcome and appreciated!

Time Required: 
One or two 50 minute lectures depending on instructor's desired focus
22 Jun 2018
Evaluation Methods: 

Discuss students responses with respect to the answer key.

Evaluation Results: 

This activty was developed for the IONiC VIPEr summer 2018 workshop, and has not yet been implemented.

Description: 

Inorganic chemists often use IR spectroscopy to evaluate bond order of ligands, and as a means of determining the electronic properties of metal fragments.  Students can often be confused over what shifts in IR frequencies imply, and how to properly evaluate the information that IR spectroscopy provides in compound characterization.  In this class activity, students are initially introduced to IR stretches using simple spring-mass systems. They are then asked to translate these visible models to molecular systems (NO in particular), and predict and calculate how these stretches change with mass (isotope effects, 14N vs 15N).  Students are then asked to identify the IR stretch of a related molecule, N2O, and predict whether the stretch provided is the new N≡N triple bond or a highly shifted N-O single bond stretch.  Students are lastly asked to generalize how stretching frequencies and bond orders are related based on their results.

 
Learning Goals: 
  1. Evaluate the effect of changes in mass on a harmonic oscillator by assembling and observing a simple spring-mass system (Q1 and 2)

  2. Apply these mass-frequency observations to NO and predict IR isotopic shift (14N vs. 15N) (Q3 and 4)

  3. Predict the identity of the diagnostic IR stretches in small inorganic molecules. (Q5, 6, and 7)

Equipment needs: 

Springs, rings, stands, and masses (100 and 200 gram weights for example).

 

Corequisites: 
Implementation Notes: 

Assemble students into small groups discussions to answer the questions to the activity and collaborate.

 

 

Time Required: 
Approximately 50 minutes
16 May 2018

MetalPDB website

Submitted by Anthony L. Fernandez, Merrimack College
Evaluation Methods: 

I kept track of how much my students used information obtained from this site during their literature presentations.

Evaluation Results: 

The students had little difficulty accessing or using the site. Most of my students used information obtained from the site in their presentations and during in-class dicsussions.

Description: 

When teaching my advanced bioinorganic chemistry course, I extensively incorporate structures from Protein Data Bank in both my assignments and classroom discussions and mini-lectures. I also have students access structures both in and out of class as they complete assignments.

In the past, I have used Metal MACiE to help find metal-containing biological macromolecules and to access information about the metal function and coordination environment. Unfortunately, this site, while still available, has not been updated in several years. I have recently found the MetalPDB website which was created at CERM (University of Florence). This site "collects and allows easy access to the knowledge on metal sites in biological macromolecules" and can be used to explore structures deposited in the PDB.

I also expect my students to use this site to obtain information for their assignments and presentations.

Prerequisites: 
Corequisites: 
Learning Goals: 

When using this website, students are able to:

  • obtain statistics pertaining to the number of metal-containing structures in the PDB,
  • determine the most common geometry observed for a particular metal in a biological structure,
  • identify the most common ligands attached to the metal when bound in a biological macromolecule, and
  • find information such as the function of, the coordination geometry of, and the coordinated ligands bound to a metal ion in a specific structure from the PDB.

These learning goals are incorporated in the associated in-class activity, which is posted separately.

Implementation Notes: 

I used this site for the first time in my Bioinorganic Chemistry course during the Spring 2018 semester. I routinely use the PDB to access structures of metal-containing biological macromolecules, but it can be very hard to find structures wth specific metals. I used this site to find structures that I could use as examples in class.

To learn how to use the site, I assigned an associated activity (posted separately) that I have the students complete before coming to class. This experience allows the students to use the site to get background information about metal geometry and common ligands for their assignments and presentations.

This site utilizes JavaScript and JSmol so students must ensure that Java functions properly in their preferred web browser. I have found no issues accessing this site with any of the browsers used by myself or my students.

 

10 May 2018

3D Sym Op

Submitted by Caroline Saouma, University of Utah
Evaluation Methods: 

None

Description: 

This is a great app that helps students see the symmetry in molecules. It allows you to choose a molecule (by name, structure, or point group) and display a 3D rendition of it. You can then have it display the symmetry elements, and/or apply all the symmetry operations. 

It is available for both android and apple phones: (probably easier to just search for it)

apple: https://itunes.apple.com/us/app/3d-sym-op/id1067556681?mt=8

android: https://play.google.com/store/apps/details?id=com.nus.symmo&hl=en_US

Topics Covered: 
Prerequisites: 
Learning Goals: 

A student should be able to find symmetry elements in molecules. 

Corequisites: 
Implementation Notes: 

In class I project my phone screen so they can see it, and I encourage the students to work along with their phones. I prefer this to models, as it is hard to remember what things looked like before you did the transformation, and moreover, my students have a hard time finding the symmetry elements. 

 

I encourage the students to play with it anytime they have a few spare moments- waiting for the bus, in line for food, etc. 

8 May 2018

Developing Effective Lab Report Abstracts based on Literature Examples

Submitted by Katherine Nicole Crowder, University of Mary Washington
Evaluation Methods: 

I use a rubric that I have developed (see attached).

They are graded out of 50 points: 5 points per category on the rubric.

Evaluation Results: 

Most students score between 40-49 on this assignment. They mostly lose points for grammar, including things that they shouldn't (which hits them in two categories - conciseness and only relevant information included), and forgetting to write a title.

Description: 

For inorganic lab, I have my students write their lab reports in the style of the journal Inorganic Chemistry. The first week of lab, we spend time in small groups looking at several examples of recent articles from Inorganic Chemistry, focusing mainly on the experimental section and the abstract (as these are included in every lab report). We then come back together as a class to have a discussion of each of the sections in the articles. We discuss what was included in each section, what wasn’t included, and the style, tone, tense, and voice of each section. I keep a running list of what we discuss to post on our CMS. It is a great opportunity to discuss the expectations for lab reports for this course (and they feel like they have a say in what they will be expected to include), and it is also a time to highlight what may be done slightly differently in inorganic versus some of the other sub-disciplines.

Following this discussion, I provide them with another current article from Inorganic Chemistry, except this time I have removed the abstract and all identifying information (authors, title, volume, page numbers, etc.) using editing (white boxes over the information) in pdf. Their assignment is to read through the article and then write their own title and abstract, keeping in mind the elements of our discussion as they write.

Since this is very early in the semester, I try to choose an interesting article that won’t be completely over their head. I also stress that they don’t have to completely understand the results to write about them, as they are usually summarized nicely in the conclusions section. Since I expect them to focus mainly on their results in their lab report abstracts, I try to choose articles that have a lot of numerical and spectral data to incorporate.

This year I chose

Systematic Doping of Cobalt into Layered Manganese Oxide Sheets Substantially Enhances Water Oxidation Catalysis

Ian G. McKendry, Akila C. Thenuwara, Samantha L. Shumlas, Haowei Peng, Yaroslav V. Aulin, Parameswara Rao Chinnam, Eric Borguet, Daniel R. Strongin, and Michael J. Zdilla

Inorganic Chemistry 2018 57 (2), 557-564

DOI: 10.1021/acs.inorgchem.7b01592

The students are evaluated based on their inclusion of the aspects of abstracts that we discussed, their summarization of the main findings of the article, and their grammar.

Corequisites: 
Prerequisites: 
Learning Goals: 

A student should be able to:

  • Identify common aspects of sections of literature article examples, namely the abstract and experimental section
  • Read a current literature article from Inorganic Chemistry and identify the main findings in order to write their own abstract for the article
  • Use these experiences to guide their writing for lab reports for the inorganic lab course
Equipment needs: 

None.

Implementation Notes: 

I bring 3-4 examples of articles that have abstracts that incorporate elements that I want them to include in their lab report abstracts. I bring 3-4 examples of articles that are mainly synthetic for their experimental sections, as that is what their labs will be mostly. I post these examples to our CMS after lab.

I split students into groups of 3-4 to look over the articles, then we come back together as whole class for the discussion. It is interesting to see what the different groups pick up on.

I bring my tablet to take notes on during the discussion, then post that on the CMS as well.

I have posted the discussion summary from this spring.

Links to the article I used for the abstract writing assignment and the articles I used for the in-class discussion are below.

Time Required: 
30-45 minutes

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