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Bis-aniline compounds as potential candidates for molecular electronics: experimental and DFT investigation on 4,4'- diaminodiphenyloxide

V. CHIŞ1,* , M. M. VENTER2, C. LEHENE1, M. VASILESCU1, N. LEOPOLD1, O. COZAR1

Affiliation

  1. Babeş-Bolyai University, Faculty of Physics, Kogalniceanu 1, RO-400084 Cluj-Napoca, Romania
  2. Babeş-Bolyai University, Faculty of Chemistry and Chemical Engineering, Arany Janos 11, RO-400028 Cluj-Napoca, Romania

Abstract

In this work, we present a joint experimental and theoretical investigation of bis-aniline derivative 4,4'-diaminodiphenyloxide (dadpo). This compound was proved as a building unit in designing supramolecular structures and as a precursor for the implementation of controlled molecular wires, suitable for inclusion in nanoscale information processing circuits. Different possible conformers, the optimum geometrical parameters and experimental vibrational and NMR spectra of this compound are obtained and assigned based on Density Functional Theory calculations performed by using B3LYP and BLYP exchange-correlation functionals, in conjunction with 6-31G(d) and cc-pVDZ basis sets. The lowest unoccupied molecular orbitals of the molecule are analyzed and discussed as possible paths for electron transport. It is found that the major conducting channels correspond to the LUMO+2 and LUMO+3 orbitals extended along the entire molecule. The influence of an external electric field on the shapes and energies of HOMO and LUMO orbitals, as well as on the HOMO-LUMO gap is also investigated..

Keywords

Molecular wires, Bisaniline, FT-IR, Raman, NMR, DFT, HOMO, LUMO.

Submitted at: Nov. 15, 2006
Accepted at: March 15, 2007

Citation

V. CHIŞ, M. M. VENTER, C. LEHENE, M. VASILESCU, N. LEOPOLD, O. COZAR, Bis-aniline compounds as potential candidates for molecular electronics: experimental and DFT investigation on 4,4'- diaminodiphenyloxide, Journal of Optoelectronics and Advanced Materials Vol. 9, Iss. 3, pp. 788-794 (2007)