Papers by Author: I. Radisavljević

Abstract: Effects induced by uniaxial compression and external electric field in P2P to P6P oligophenylene molecules are investigated by versatile calculations. In this way some useful relations between particular values of compression or field directions and intensities to specific changes in molecular structure and properties have been established, enabling estimation of possibilities for tuning the materials characteristics and their spectroscopic analyses. The results are compared to the existing experimental data and similar calculations, and some consequences for applications of oligophenylenes-based materials are discussed.

Abstract: Using semi-empirical quantum mechanic (AM1, ZINDO/S) and ab-initio Hartree-Fock (HF) calculations we investigated selected structural, electronic and vibrational properties of phenylene-based oligomers from biphenyl P2P to para-sexiphenil P6P. Special attention is paid to the interplay of electrostatic and conjugation effects on torsion barrier, energy gap, charge distribution and selected vibrational modes, and their dependence on torsion angle and oligomer size.