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Wavenumber Equation

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berger:
[Edit]

The original question appears unattainable and beyond my current knowledge, however is there an equation by which I can calculate the wavenumber of organic molecules?

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[Original]
Does anyone know if there is an equation which can be used to calculate the infrared spectroscopy of organic chemistry molecules?

I am trying to write a school paper in which I will vary the chain length of an organic molecule such as ketones and then calculate the infrared spectroscopy and compare to literature values. I am not sure if there is an equation I can use for this use or even if such a thing is possible, should I be trying to calculate something like maximum transmittance?

wildfyr:
A simple equation? No. A complicated set of code? Yes. It's a whole area of study in cutting edge computational chemistry.

Honestly, just from experienfe, the carbon chain length won't effect the location of a ketone carbonyl peak very much. Things like it being s small cyclic ketone or near another functional group are much more important.

berger:

--- Quote from: wildfyr on May 19, 2019, 09:07:18 PM ---Honestly, just from experienfe, the carbon chain length won't effect the location of a ketone carbonyl peak very much. Things like it being s small cyclic ketone or near another functional group are much more important.

--- End quote ---

Is there something similar I could use to compare differences between functional groups?

berger:
[EDIT] Instead of the original where I was asking to calculate the IR, is it possible to calculate the wavenumber from the chain length or functional group?

wildfyr:
What do you mean "calculate the wave number?"

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