Theoretical Investigations on the Structure of Poly (iminomethylenes) with Aliphatic Side Chains. Conformational Studies and Comparison with Experimental Spectroscopic Data

摘要

The ground state energies and structures of octamers of poly(methyl) iminomethylene are investigated ab initio at the 6-31G SCF and MP2 levels and compared with those produced by molecular mechanics (MM), using Allinger's MM3 force field. The torsional parameters used in MM3 calculations for the dihedral angle N=C-C=N (φ)have been obtained from ab initio calculations of model diimines ((E, E), (E,Z), and (Z,Z) N, N'-diisopropyl- ethanediimine], in the flexible rotor approximation.