Finding Bond Lengths: A Physicist's Guide

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SUMMARY

This discussion focuses on determining bond lengths for a protein's chromophore using IR Spectroscopic data. The user, a physicist, seeks methods to calculate these lengths and considers using "AB Initio QM" calculations if direct calculations are not feasible. The recommended software for this task is ABINIT, which is expected to provide accurate results compared to general bond lengths from other chemicals.

PREREQUISITES
  • Understanding of IR Spectroscopy and its application in molecular physics
  • Familiarity with bond length concepts in chemistry
  • Knowledge of "AB Initio QM" calculations
  • Experience with computational chemistry software, specifically ABINIT
NEXT STEPS
  • Research the principles of IR Spectroscopy and its role in determining molecular structures
  • Learn how to perform "AB Initio QM" calculations using ABINIT software
  • Explore methods for parameterizing chromophores in proteins
  • Investigate alternative computational chemistry tools for bond length calculations
USEFUL FOR

Researchers in molecular physics, computational chemists, and anyone involved in protein structure analysis and parameterization.

sol66
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So I'm doing research on a particular protein and I need to find bond lengths to parameterize the chromophore. I currently have a bunch of IR Spectroscopic data and I'm thinking I can use the wavelengths of absorptions between bonds to somehow find bond length. I am actually a physicist and so anything regarding the molecular physics of this would be helpful. Also If I can't calculate bond lengths, I might need to do an "AB Initio QM" calculations of the bonds. Would you have any good sources on how this is done and what software I can use?
 
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Thanks a bunch for the software. It seems like it'll solve my problem. Together with the data I have and the software, it should be pretty easy to solve what I'm looking for. It should be more accurate then just taking general bond lengths found in other chemicals.
 

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