Submitted by Gerard Rowe / University of South Carolina Aiken on Fri, 01/05/2018 - 14:08

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

Hi Gerard,

This has been asked on Researchgate with a few answers:…

Bio-rad has a commercial database:

This also seems interesting, but I think you have to pay:

There is a database related to atmospheric chem:

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

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.


Mon, 01/08/2018 - 15:50 Permalink
Gerard Rowe / University of South Carolina Aiken

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.

Thu, 01/11/2018 - 10:32 Permalink
Kyle Grice / DePaul University

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. 


Thu, 01/11/2018 - 13:46 Permalink
Kyle Grice / DePaul University


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


Mon, 01/29/2018 - 00:18 Permalink
Gerard Rowe / University of South Carolina Aiken

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.

Mon, 01/29/2018 - 11:08 Permalink
Kyle Grice / DePaul University

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. 


Tue, 01/30/2018 - 14:23 Permalink
Anthony L. Fernandez / Merrimack College


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...


Thu, 09/27/2018 - 22:21 Permalink
Cindy Strong / Cornell College

Hello Gerard -- I'm very interested in such a database and would be happy to help collect spectra and/or submit references for spectra that are already in the literature.  


Fri, 01/11/2019 - 14:36 Permalink
Kyle Grice / DePaul University

Hi All,

I think we should keep brainstorming this idea! 

I think maybe we could pick a small subset of ligands on the spectrochemical series and get spectra for a series of first-row metals (primarily octahedral)?

Cl, Br, I, water, PPh3, amine, cyanide, en, bpy, etc. 

Solvent: water and/or DMSO for solubility? 


Mon, 01/21/2019 - 08:04 Permalink
Gerard Rowe / University of South Carolina Aiken

Sorry about the lack of updates over the past year.  Progress has been slow.  Right now, I'm still in data collection mode.  It's slow going because this isn't exactly ground-breaking research, and I don't put my best students on this project.  I currently have a lot of data on first-row aqueous metal ions, and have a few of the classic Werner cobalt compounds.  One goal I have is to collect good spectra of HS-Mn(II) and Fe(III) compounds.  The only example I've seen is the hexaaquamanganese(II) specrum that always accompanies Tanabe-Sugano diagrams. 

I have a new intro inogranic student lab on the spectrochemical series that I'm trying out this year.  It's based on an experiment I found in a lab manual from The University of Malaysia - Kuala Lumpur that spans a good portion of the series with Ni(II), and takes measures to ensure that the compounds are all octahedral and homocoordinate (is that a word?).  I actually start that lab this week, so I'm excited to see what comes out of it, especially because the lab manual doesn't provide example spectra.

If anyone's interested, I'm attaching the experiment to this message.

File attachments
Mon, 01/21/2019 - 09:45 Permalink
Kyle Grice / DePaul University

Cool lab! Let us know if you want help from the community for data collection!


Thu, 01/24/2019 - 11:42 Permalink
Nicole Crowder / University of Mary Washington

I have done a similar lab to the one Gerard is proposing with cobalt complexes - students made aqueous solutions of 10 different cobalt complexes, octahedral, all the same ligands on each complex. I liked it cause they could use complexes they had synthesized in previous labs (Werner, Co(en)3). Plus it was simple to make the other ones, and they ended up with a nice rainbow of solutions at the end. Made for a good Instagram shot or addition to a Snap story for the students.

It was published on The Chemical Educator ( It's not letting me access the actual full experiment right now, but I'm attaching the handout I made based on it that I had students use:

Thu, 01/24/2019 - 12:08 Permalink
Kyle Grice / DePaul University


Still interested in a database? How goes the Data collection?

I am considering a CURE-like approach to some courses and this could be a project for students in gen chem... 


Thu, 10/10/2019 - 01:23 Permalink
Alexis O / BGSU

I would be very much interested in this database, and can collect some spectra.

On another note, I've been using a database on spectra of gemstones to add in some cool problems for inorganic that merge solid state and coordination chemsitry.

you can find the database here:


Mon, 11/18/2019 - 15:27 Permalink
Kyle Grice / DePaul University


That's a really cool link!

The more I think about this, the more I really want a database like Gerard's suggestion to exist. 


Mon, 11/18/2019 - 21:20 Permalink
Anthony L. Fernandez / Merrimack College

This idea of creating a database has been discussed at our IONiC TeamAdmin meetings and we would love to start having a discussion about this. I am going to start by collecting the spectra for a series of metal acac complexes and will try to create a standard format for data collection. Let me know if you have any thoughts. 

I have also created a spreadsheet to show the complexes that I have handy in my stockroom. If anyone would like to add a sheet and add what they might have available we can start to see who can run what spectra.

Mon, 01/06/2020 - 14:08 Permalink
williamhakespeare123321 / Techworm

Great,Let me know what you think of it. Perhaps on VIPEr you could have people submitting spectra for different species.

Mon, 02/03/2020 - 14:19 Permalink