[AMBER] Fe(III)-OH2 vs Fe(II)-OH2 force constant

From: Francesco Pietra <chiendarret.gmail.com>
Date: Tue, 13 Jan 2015 09:09:52 +0100

I am trying to extract bond force constants from the Cartesian Hessian for
large iron complexes (thus little hope, if any, that one can treat isolated
stretching vibrations). At any event, it turns out to me (B3LYP/6-31G(d))
that the bond force constant for Fe(II) is one fourth (around 40 in amber
units) of that for Fe(III). Reasonable in your experience?

Also, any experience with force constants for Fe(II) with carboxylates?

francesco pietra
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Received on Tue Jan 13 2015 - 00:30:02 PST
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