Paper Title:
Structural, Electronic and Optical Properties of Some Oligo-Phenylenes
  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.

  Info
Periodical
Edited by
Dragan P. Uskokovic, Slobodan K. Milonjic and Dejan I. Rakovic
Pages
393-398
DOI
10.4028/www.scientific.net/MSF.518.393
Citation
I. Radisavljević, D. Marjanović, N. Novaković, N. Ivanović, "Structural, Electronic and Optical Properties of Some Oligo-Phenylenes", Materials Science Forum, Vol. 518, pp. 393-398, 2006
Online since
July 2006
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$32.00
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