Calculation of bond length using Raman spectra

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SUMMARY

The calculation of bond length using Raman spectra involves applying Badger's rule to correlate vibration frequencies with bond lengths. To achieve this, one must gather references on hydroxyapatite, including experimental and theoretical data on vibration frequencies from IR, Raman, and quantum chemical calculations, as well as bond lengths from XRD and EXAFS. By plotting bond length against frequency and fitting the data using Badger's rule, the necessary constants can be determined. Finally, the Raman peak frequency corresponding to the vibration of interest can be used to extrapolate the bond length for the sample.

PREREQUISITES
  • Understanding of Badger's rule and its application in molecular spectroscopy
  • Familiarity with Raman spectroscopy and its interpretation
  • Knowledge of hydroxyapatite and its vibrational characteristics
  • Experience with data analysis techniques, including correlation plots
NEXT STEPS
  • Research the application of Badger's rule in molecular spectroscopy
  • Learn how to interpret Raman spectra for hydroxyapatite
  • Explore quantum chemical calculations relevant to vibrational frequencies
  • Investigate XRD and EXAFS techniques for measuring bond lengths
USEFUL FOR

Researchers and students in materials science, chemists studying hydroxyapatite, and professionals involved in vibrational spectroscopy and molecular analysis will benefit from this discussion.

marielescobal
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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.
 
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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
 
Thank you so much! I really appreciate this. 😊 Gave me the idea that I needed.
 

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