Calculation of bond length using Raman spectra

  • #1

Main Question or Discussion Point

Hi, I really need your help.

Suppose I have a Raman spectra of a hydroxyapatite, how do I calculate the bond length from the spectra? I've been trying to understand the concept of Badger's rule but I really cannot understand. Please help.
 

Answers and Replies

  • #2
HAYAO
Science Advisor
Gold Member
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I'm not a professional in this area, but I suspect that you can look for references on hydroxyapatite (experimental and/or theoretical) on the vibration frequency (IR, Raman, Quantum chemical calculations) and bond length (XRD, EXAFS, etc). You can then draw a bond length-frequency correlation plot, and use the Badger's rule equation to fit it. You will get the necessary constants to complete the equation.

Then, from the Raman spectra, check the frequency (in wavenumbers cm-1) for the Raman peak that corresponds to the vibration in hydroxyapatite of interest. You can then use the Badger's rule equation you created above and extrapolate what bond length your sample's vibration frequency corresponds to.

For reference, see the following articles:
https://pubs.acs.org/doi/abs/10.1021/jacs.7b00210
https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.8b03790
 
  • #3
Thank you so much! I really appreciate this. 😊 Gave me the idea that I needed.
 

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