Finding Bond Lengths: A Physicist's Guide

  • Thread starter sol66
  • Start date
  • Tags
    Bond
In summary, the speaker is conducting research on a protein and needs to find bond lengths for the chromophore. They have IR spectroscopic data and are considering using absorption wavelengths to determine bond lengths. They are a physicist and are looking for sources on how to do "AB Initio QM" calculations and what software to use. They are recommended to try the software http://www.abinit.org/ and believe it will accurately solve their problem.
  • #1
sol66
60
0
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?
 
Physics news on Phys.org
  • #3
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.
 

1. What are bond lengths?

Bond lengths are the distance between the nuclei of two bonded atoms. It is an important parameter in understanding the chemical behavior and properties of molecules.

2. How are bond lengths measured?

Bond lengths are typically measured using techniques such as X-ray crystallography, spectroscopy, and electron diffraction. These methods involve analyzing the positions of atoms in a molecule and calculating the distance between them.

3. Why is it important to determine bond lengths?

Determining bond lengths allows scientists to understand the structure and properties of molecules, as well as how they interact with other molecules. This information is crucial in fields such as chemistry, biology, and materials science.

4. What factors affect bond lengths?

The strength of a bond and the atoms involved are the main factors that affect bond lengths. Stronger bonds have shorter lengths, and atoms with larger atomic radii tend to have longer bond lengths.

5. What are some common bond lengths?

Bond lengths can vary greatly depending on the type of bond and the atoms involved. However, some common bond lengths include 1.54 Å for a carbon-carbon single bond, 1.33 Å for a carbon-nitrogen bond, and 0.74 Å for a hydrogen-oxygen bond.

Similar threads

A Trying to meaningfully deconvolute IR absorption spectra
    • Atomic and Condensed Matter
Replies
1
Views
2K
Calculate the bond-dissociation energies and entropy of a molecule
    • Chemistry
Replies
1
Views
2K
Bond Length from IR Spectroscopic Data
    • Chemistry
Replies
14
Views
10K
Equilibrium bond lengths for excited molecules
    • Quantum Physics
Replies
1
Views
3K
I Effective Hamiltonian to Rotational Term Values
    • Atomic and Condensed Matter
Replies
0
Views
337
Mechanism of Bond Energy Absorption
    • Other Physics Topics
Replies
2
Views
2K
Infrared spectrum of n-heptane
    • Chemistry
Replies
4
Views
2K
Molecular Dynamics Simulation - How Do You Find Parameters?
    • Chemistry
Replies
3
Views
2K
MHB Formula to find arc radius using arc length, chord length, and/or segment angle
    • General Math
Replies
4
Views
4K
How to find out the effective cross area of a molecule in a monolayer film?
    • Atomic and Condensed Matter
Replies
3
Views
6K

Hot Threads

Recent Insights

Back
Top