Dear simulation experts,
I would like to simulate a compound containing a N-benzyl substituted aniline
with the cvff forcefield.
Is the aniline N planar (sp2) because of resonance effects?
As the overall conformation could be sensitive to the the N configuration, an
exact parametrization of the internal coordinates involved is desirable. Do
you know any parameter sets or references to this case?
Thanks
Christian
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Technische Universitaet Muenchen
Institut fuer Organische Chemie und Biochemie
Lehrstuhl fuer Organische Chemie II
Christian Roelz
Lichtenbergstr. 4
D-85747 Garching
Tel : ++49 +89 289-13324
FAX : ++49 +89 289-13210
e-mail: rc at linda.org.chemie.tu-muenchen.de
.