CCL: IR Spectra (Frequency Calculation)

Hi,
You can optimize structures of different conformers and then calculate force constants and IR-frequencies (after making sure those conformers are minima).
Regarding the environment of the around a molecule, if it is due to solvent effect, you can incorporate it in your calculation (so is for intramolecular interactions between molecules).

Best,
Dipankar Roy

-----------------------------------
Dipankar Roy
Brooklyn College 
Department of Chemistry
2900 Bedford Avenue
Brooklyn, NY 11210
-----------------------------------
 

On Wed, May 9, 2012 at 11:52 AM, Joe Golab joseph.golab .. ineos.com <owner-chemistry(!)ccl.net> wrote:

Sent to CCL by: "Joe  Golab" [joseph.golab(-)ineos.com]
CCL Members:

We would like to study the IR spectrum of a molecule as a function of its conformation.

Obviously, a strictly theoretical treatment can only predict one conformer's spectrum, i.e. the lowest energy one.

But what if the environment around a molecule prevented it from existing in its "lowest energy" (geometry optimized) configuration?

We cannot take the environment into account, i.e. use the environment to "force" conformations for the frequency calculation.

So, is it possible to study the IR spectrum of a molecule as a function of its conformation?

Thanks for your consideration.

Joe
___________________________
Joseph T. Golab, PhD
Molecular Modeling & Simulation Scientist
Senior Research Scientist
INEOS Technologies, Nitriles R&D
Phone: +1 (630) 420-5063
Cell:  +1 (630) 336-0063
Email: Joseph.Golab_at_ineos.com



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--
-----------------------------------
Dr. Dipankar Roy
Research Associate
Brooklyn College
Department of Chemistry
2900 Bedford Avenue
Brooklyn, NY 11210
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