A theoretical study of the p-conjugated 2-propen-1-imine oligomers

Equilibrium structures, electrical properties and electron affinity, ' and bonding structures of x-conjugated oligomers of 2-propen-1-imine, H-C=C-(CH=NCH= CH),-C=N, with m=0-9 and 12, have been studied using DFT-B3LYP method with 6-31G basis sets. Also, the topological theory of Atoms-in-Molecules has been used to study electronic and bonding aspects of these oligomers. Structural parameters such as bond distances and bond orders, electrical properties, such as polarizability and HOMO-LUMO gap have been utilized to examine electrical conductivity of these x-conjugated 2-propen- 1 -imine oligomers. Electron affinity has been calculated to assess the ability of these oligomers to get an electron. Furthermore, several evidences have been investigated to show that these oligomers may act as a very successful conductor. A comparative analysis of the results obtained with two different basis sets has also been presented. The main goal of this research is to apply a variety of quantum parameters to n-conjugated 2-propen-1- imine oligomers to computationally evaluate the conductance of x-conjugated molecular wires in order to gain an understanding of this phenomenon in general.