202 Digital Chemistry Workshop 2


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Using the Internet for Chemical Structures

10-10:50 Tues 30th May in KK216 Cyber Comms

Introduction

In chemistry we use multiple types of on-line resources, for example searching for journal articles, searching for information based on chemical structures and looking up crystal structures. In this second workshop we will be looking at chemical-structure based information searching.

We will open with a short introduction from each academic on their research area. Following this you have a small number of tasks to do , once they are complete raise your hand and your assigned academic will come to discuss the structure/paper with you and mark your efforts. All marking is to be completed within the workshop time, the purpose is to be interactive and engage in discussion. The academic will be offering direct feedback during their discussion with you.

The workshop mark is for a pair and is out of 5

  • 2.5 completed set activities
  • 3 completed with help, and/or minimal team work
  • 4 completed with minimal help, worked well as a team and engaged in discussion
  • 5 as for 4 AND explored further, engaged in deeper discussion

Student Groups and Search terms

Prof. P. Hunt
1. Alexa Lee and Ethan Hester CCDC: LEYMIP solvent: dichloromethane
2. Zoe Atsalis and Arden Turner CCDC: QEHNID solvent: diethyl ether
3. Pakorn Putthapipat and Ashely O'Connor CCDC: FAGQOW solvent: acetonitrile
4. Brennan Luquin and Brianna McKenzie CCDC: COMVIL
solvent: 1-Ethyl-3-methylimidazolium tetrafluoroborate

Prof. M Coles
1. Jared Feenstra and Moab Heynekamp CCDC: ICIROC solvent: tetrahydrofuran
2. Jack Telle and Jade Walsh CCDC: IXITUE solvent: chlorobenzene
3. Anis Bakri and Scarlett Brown CCDC: OVUCIS solvent: 2-propanol
4. Kathleen Rose and Hunter Murray CCDC: QIKZIF
solvent: 1-Butyl-3-methylimidazolium hexafluorophosphate
5. Yavuz Rao and Ava Richarson-Lane CCDC: GEQTAA solvent: heptane

Dr. R. Fulton
1. Ella Crowe and Madison Farrer CCDC: IVOBEB solvent: ethanol
2. Ethan Dunlop and Toloa Loamanu CCDC: BUHGER solvent: triethyl amine
3. Ula Earle and Joseph Edwards CCDC: WULKUM solvent: glycerin
4. Zach George and Elsie Teichert CCDC: AKUKUN solvent: nitromethanenitromethane

Assignment (to be completed within the workshop period)

  • see here for detailed instructions (or use the Finding Chemical Structures and Data in the panel on the left)
  • use the CCDC "code" to locate the crystal structure, keep a tab open on this structure
  • what is the name of the compound have you been given (hint it is on the CCDC page!)
  • show the academic that you can visualise as no-packing, in a unit-cell or as a 3x3x3
  • find the source journal (hint, the doi link is on the CCDC page!)
  • look at the paper on-line (at the source journal), read the abstract, look through the paper and save a tab with the paper open
  • discuss what you think the paper is about with your partner and then together with your academic
  • use chemspider to find your solvent, use the properties tab to find the experimental boiling point for organic solvents and the experimental melting point for ionic-liquid solvents, keep the tab open
  • talk with the other people in your group, who has the highest melting point solvent, and who has the lowest melting point solvent?
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