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Gerard Rowe, University of South Carolina Aiken
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Database for UV/vis spectra

I'm sure everyone here has, at some point, wondered what the UV/vis spectrum of a particular metal salt looks like in a given solvent.  Often, the availble information is limited to a couple of peak wavelengths and molar absorptivities, if you're lucky.  In my classes, I often keep using the same spectra found in Miessler, Tarr, and Fischer, which, themsevles, come from a 1962 book, "Absorption Spectra and Chemical Bonding in Complexes" by Jorgensen.  It's frustrating that there doesn't seem to be an extensive database of electronic spectra (NIST Chemistry Webbook doesn't have much in the way of transition metal salts). 

So, I have two questions:

1.  Does anyone know about a database that I might be overlooking?  Maybe IUPAC has something?

2.  If what I'm describing doesn't exist, is there interest in working towards creating it?  It would be a large project, and it would lend itself to distribution across many sites. 

Kyle Grice, DePaul University
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Hi Gerard,

This has been asked on Researchgate with a few answers: https://www.researchgate.net/post/UV-Visible_Spectra_Database-can_anyone...

Bio-rad has a commercial database:

http://www.bio-rad.com/en-mx/product/uv-vis-spectral-databases

https://www.knowitallanyware.com/#login?id=search&type=un

This also seems interesting, but I think you have to pay: http://www.science-softcon.de/

There is a database related to atmospheric chem: http://satellite.mpic.de/spectral_atlas

I saw someone post something like this about NMR on twitter the other day too. 

https://twitter.com/JakeYeston/status/949252027800064000

I'm assuming your database idea would be inorganic-specific, which I am all for. Maybe it could be a series of metal complexes with common ligands for teaching? (Water, ammine, PPh3, etc.?). It'd be awesome to be able to access the original data for something to be able to make your own plots, etc.

-Kyle

Gerard Rowe, University of South Carolina Aiken
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Yes, I was mainly thinking about a library of inorganic compounds; something that could be searched in terms of metal, ligand, solvent, and/or ligand concentration. I had a look at those databases, and they look like they mainly cover organics, so it appears that there is a niche a new database could fill for transition metals.

Kyle Grice, DePaul University
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Cool. Let me know what you end up thinking about. Maybe you could have folks on VIPEr submit spectra for various species. Chem folks on twitter would probably be up for helping too. 

Kyle 

Kyle Grice, DePaul University
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Gerard, 

Any further ideas about this? I think a set of organized UVVis data would be pretty cool as a resource for teaching. 

Kyle

Gerard Rowe, University of South Carolina Aiken
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Yes, I've been thinking about this a bit since the semester started up again.  I have an undergraduate reearch student that I'm going to task with collecting lots of UV/vis spectra.  Before things really get going, I need to come up with a plan for what aspects of the compounds will be searchable.  So far I have:

 

  • Formula
  • Name
  • CAS number
  • Metal
  • oxidation state
  • ligand identity
  • ligand donor atom or donor set (e.g., N3O3)
  • solvent
  • observed color
  • lambda max values
  • maximum molar absorptivity
  • concentration of compound
  • if a multi-component mixture, concentrations of all components
  • spectral range (e.g., 700 nm - 350 nm)

That's what I have so far.  If there are other features anyone can think of that would be useful to measure, I'll add them to the list.

Kyle Grice, DePaul University
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What about model of the spectrometer and the cuvette type (material/size)? I don't think there should be a big difference between the data based on these, but it would be good to know.

If in water, pH. 

Kyle 

Anthony L. Fernandez, Merrimack College
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Joined: 10/12/2008 - 9:56pm

Gerard,

I think this is a great idea and I would love to help out with this. I have access to a good double-beam UV-vis spectrometer and could acquire spectra. Thanks for beginning this conversation. Thanks, Kyle, for keeping it going...

Anthony