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Greetings,
my program Simulaid (http://inka.mssm.edu/~mezei/simulaid) can calculate pseudorotational angles, both using the definition specific to 5-memberd rings and the general definition of Cremer & Pople. Mihaly Mezei From:
owner-chemistry+mihaly.mezei==mssm.edu*o*ccl.net
[owner-chemistry+mihaly.mezei==mssm.edu*o*ccl.net] on behalf of Alcides
Simao alsimao^^^gmail.com [owner-chemistry*o*ccl.net]
Sent: Thursday, March 08, 2012 6:49 AM To: Mezei, Mihaly Subject: CCL:G: Ring pseudorotation Hello all!
I'm trying to study a pseudorotation of a substituted pyrrolidine ring
using GAUSSIAN 03. Although literature exists on the theme, I haven't come
across any input example of it,so I'm trying to compute it in a way that I
dislike particulary, which is to
set a plane made of four atoms, and set one of the atoms off-plane, which is
quite unrealistic. I would ask if anyone could kindly tell me what is your way
of computing pseudorotation, and if you happen to have an 'automagic' way of
doing so, if you would
be so kind as to share it.
Best,
Alcides
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