Aniline Trimers Computed Geometries:
Figure 13 - Molecular structure of cis-emeraldine trimer dihydrochloride, optimized at B3LYP/6-31G(d). Carbon atoms are cyan, nitrogen atoms are blue, chlorine atoms are green, and hydrogen atoms are white. This molecule is extremely important, because it is the most conducting form of trianiline, the dibasic salt, and it has a triplet ground state. This triplet ground state has been confirmed by both ESR and magnetic susceptibility measurements. Curiously, semi-empirical QM methods such as AM1 and PM3 find that all trianilines have triplet ground states, in disagreement with experiment. This is the form believed responsible for corrosion inhibition properties when used as a coating on cold rolled steel.
Figure 14 - Molecular structure of cis-emeraldine trimer monohydrochloride, optimized at B3LYP/6-31G(d). Carbon atoms are cyan, nitrogen atoms are blue, chlorine atoms are green, and hydrogen atoms are white. This molecule is a ground state doublet, but has some useful corrosion-inhibiting capabilities.
fluorine-capped emeraldine trimer structures
chlorine-capped emeraldine trimer structures
bromine-capped emeraldine trimer structures
iodine-capped emeraldine trimer structures
alkyl-substituted emeraldine trimer structures
phenyl-substituted emeraldine trimer structures
hydroxy-substituted emeraldine trimer structures
back
© 2003-2012 by Lawrence T. Sein. All rights reserved.
Send questions to:lseinjr@hotmail.com