Does anyone know of any molecular modelling or molecular orbital studies
which have been done on arginine or any small molecule containing a guanidinium
group? I am interested in three things, firstly the magnitude of the barrier
to rotation about the C-N bonds, whether or not there can be a small population
in which the one C atom and 3 N atoms are not planar (probably not, but you never
know), and in the case of any singly-substituted guanidinium group ie including arginine,
whether a difference in the barrier to rotation is observed (in the case of arginine)
between the Ne-Cz versus Cz-Nh bonds, and if so what is the reason for this. Any helf
help would be appreciated.
Alex
