Calculating the Surface area of a molecule

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SUMMARY

This discussion focuses on calculating the surface area of a molecule, specifically addressing the challenges posed by the lack of clear boundaries due to electron clouds. The initial approach involves plotting a graph of the cross-section and calculating arc lengths, but the user seeks more significant methods. A suggestion is made to utilize electron density data from experiments or quantum chemical calculations to plot surfaces of constant density, which is a common practice in molecular surface area calculations.

PREREQUISITES
  • Understanding of molecular geometry and structure
  • Familiarity with electron density concepts
  • Knowledge of quantum chemical calculations
  • Basic graphing and mathematical modeling skills
NEXT STEPS
  • Research methods for plotting surfaces of constant electron density
  • Explore quantum chemistry software tools for molecular modeling
  • Learn about mathematical techniques for calculating surface areas of irregular shapes
  • Investigate the properties of hexagonal lattices in materials like graphite
USEFUL FOR

This discussion is beneficial for chemistry students, researchers in molecular modeling, and anyone interested in computational chemistry and surface area calculations of molecules.

MelanieBrett
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Hi,
So for a piece of maths coursework I am thinking of trying to calculate the surface area of an atom or molecule. I do not know whether it would be viable because there isn't a clear boundary for an atom/molecule due to the electron clouds. However I wanted to know if I could do something related to this.
Image62.gif

I was thinking originally of plotting a graph to the cross-section and then calculating the arc length type of thing, but it didn't really have a significance just as a cross-section. I've been thinking about taking the peaks from the cross section and assuming a regular structure and sphere type of thing and calculating it from there...
The graph I've attached is one I found on graphite, which doesn't have distinct molecules and is a hexagonal lattice
If anyone had any thoughts or ideas or better suggestions or any advice as to how I might be able to do this I would be very grateful
Thanks, B
 
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What is usually done is to take the electron density either from experiment or from quantum chemical calculations and plot surfaces of constant density.
 

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