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Author: Subject: Assigning electronic transitions

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Registered: 9-4-2015
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[*] posted on 9-4-2015 at 00:34
Assigning electronic transitions

How do we find the what kind of electronic transition it is for a molecule computationally? How do we arrive at any of the following transition for any UV-Vis spectroscopy of organic molecules.

σ → σ*
π → π*
n → σ*
n → π*

Can someone please tell me how it is done.
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International Hazard

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Mood: hmm...

[*] posted on 9-5-2015 at 05:58

What soft-ware suite are you using? I'm not a computational chemist but I'm pretty confident these can be derived from DOS data. So, one could use say GAMESS under a UVVIS experiment get the DOS from Gassum or Gabedit and do the more involved analysis via another soft-ware. I'm not sure if there's a cookie cutter way about it.

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Registered: 4-11-2015
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[*] posted on 4-11-2015 at 09:05

to get data of UV-Vis via Computation,TD-DFT is useful.Time-dependent density functional theory.Gaussian could be adopted to perform TD-DFT.
For reference:
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