SCF-MO Analysis of Polycroconaine
Abstract
Ab initio calculations with STO-3G and 6-31G basis sets levels have been conducted on the monomer unit of polycroconaine to determine its most probable conformation. We have also compared the energy differences between the highest occupied and lowest unoccupied molecular orbitals. Successive calculations have been performed at dihedral angle intervals of 30 degrees around the central bond of the monomer. Minimum energy has been observed at 0 degree bond rotation. Analysis of the electron density within the monomer shows concentration of charge on the sulfur and the tertiary nitrogen atoms in the heterocyclic moiety, indicating that the polymer owes many of its conducting properties to a combination of a rigidly planar structure and a doping effect induced by sulfur and nitrogen atoms in the heterocyclic ring.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 1998
- Bibcode:
- 1998APS..MAR.Q3803T