Calculating charge density of particular ligands

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SUMMARY

This discussion focuses on calculating the charge density of ligands, particularly polyatomic ligands such as cyanide and ammonia, as well as neutral compounds like water, in relation to their effect on the splitting of d orbitals in complex ions. The user employs the formula (charge on ion * charge on one electron / 4*pi* ionic radii cubed) to determine the charge density for ions like bromide and chloride, using cobalt (III) as the central metal ion. The inquiry specifically seeks methods for calculating charge density for ligands without an overall charge and suggests researching the "spectrochemical series" for further insights.

PREREQUISITES
  • Understanding of charge density calculations in coordination chemistry
  • Familiarity with the spectrochemical series
  • Knowledge of ionic radii and their significance in charge density
  • Basic concepts of d orbital splitting in transition metal complexes
NEXT STEPS
  • Research methods for calculating charge density of neutral ligands like water
  • Explore the impact of polyatomic ligands on d orbital splitting
  • Study the application of partial charge in ligand interactions
  • Investigate advanced computational chemistry tools for charge density analysis
USEFUL FOR

Chemistry students, researchers in coordination chemistry, and professionals studying ligand interactions in complex ions will benefit from this discussion.

jappy190
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Hi everyone, this is my first thread!
I am currently undergoing a personal investigation that is based on one of the factors which effect the splitting of d orbitals in central metal ion by the charge density of ligands (in a complex ion).

However, recently I got stumped by trying to calculate charge density when dealing with polyatomic ligands such as cyanide and ammonia, as well as neutral compounds such as water . Perhaps I should try to look at partial charge? I am not sure.

I used the formula (charge on ion * charge on one electron / 4*pi* ionic radii cubed) to find the charge density of ions such as bromide and chloride ion. For my metal ion I am using cobalt (III) ion

To say in brief:
How do I calculate charge density of ligands like water which do not have an overall charge, for complex ions. Also how to find the charge density of ligands of polyatomic compounds like ammonia and cyanide?
 
Last edited:
Chemistry news on Phys.org
You might start by googling "spectrochemical series."
 
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Likes jappy190
Thanks for your suggestion !
 

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