NMR simulation and education software

Esa Haapaniemi eha at phoenix.oulu.fi
Wed Aug 18 09:43:09 EST 1993


: This contains a program for the Mac, which simulates proton NMR spectra.
: It's easy to use, and it works. We're very happy with it. The program
: will construct spectra for unknowns.

Simulated protonspectra from base molecule (without even minimizing it's
structure in 3D) give really far from truth results. I would NOT suggest such
programs for studying. They are fun to play with and some beginners can find
info on couplings and different type resonance frequences from them, BUT
only for just base level. For further studies they MUST be forgotten.

I have tried some PD/Shareware simulators, and they all give different
results if the same molecule is drawn from different angle, and they almost
(!) all are wrong.

That is my opinon !

Esa Haapaniemi
University of Oulu
Department of Chemistry, Structural Elucdation
Finland




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