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Structural, Electronic and Optical Properties of Some Oligo-Phenylenes

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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.

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Periodical:

Materials Science Forum (Volume 518)

Pages:

393-398

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.518.393

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Online since:

July 2006

Authors:

I. Radisavljević, D. Marjanović, N. Novaković, N. Ivanović

Keywords:

Calculation, Electronic Properties, Oligo-Phenylenes, Size Dependence, Torsion Angle, Vibrational Properties

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© 2006 Trans Tech Publications Ltd. All Rights Reserved

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References

[1] B.L. Farmer, B.R. Chapman, D.S. Dudis and W.W. Adams: Polymer Vol. 34 (1993), p.1588.

Google Scholar

[2] K.N. Baker, A.V. Fratini, T. Resch, H.C. Knachel, W.W. Adams, E.P. Socci and B.L. Farmer: Polymer Vol. 34 (1993), p.1571.

DOI: 10.1016/0032-3861(93)90313-y

Google Scholar

[3] C.D. Dimitrakopulos and P.R.L. Malenfant: Advanced Materials Vol. 14 (2002), p.99.

Google Scholar

[4] A. Andreev, G. Matt, S.J. Brabec, H. Sitter, D. Badt, H. Seyringer and N.S. Sariciftci: Advanced Materials Vol. 12 (2000), p.629.

DOI: 10.1002/(sici)1521-4095(200005)12:9<629::aid-adma629>3.0.co;2-s

Google Scholar

[5] C. Ambrosch-Draxl, J.A. Majewski, P. Vogl and G. Leising: Phys. Rev. B Vol. 51 (1995), p.9668.

Google Scholar

[6] E. Zojer, N. Koch, P. Pusching, F. Meghdadi, A. Niko, R. Resel, C. Ambrosch-Draxl, M. Knupfer, J. Fink, J.L. Bredas and G. Leising: Phys. Rev. B Vol. 61 (2000), p.16538.

DOI: 10.1103/physrevb.61.16538

Google Scholar

[7] A. Almenningen, O. Bastiansen, L. Fernholt, B.N. Cyvin, S.J. Cyvin and S. Samdal: J. of Mol. Struct. Vol. 128 (1985), p.59.

DOI: 10.1016/0022-2860(85)85041-9

Google Scholar

[8] S.J. Tsuzuki and K. Tanabe: J. Phys. Chem. Vol. 95 (1991), p.139.

Google Scholar

[9] G.B. Robertson: Nature Vol. 191 (1961), p.593.

Google Scholar

[10] J. Trotter: Acta Cryst. Vol. 14 (1961), p.1135.

Google Scholar

[11] A. Hargreaves and S. Hasan Rizvi: Acta Cryst. Vol. 15 (1962), p.365.

Google Scholar

[12] J.L. Baudour, Y. Delugeard and M. Sanquer: Acta Cryst. B Vol. 30 (1974), p.691.

Google Scholar

[13] J.L. Baudour, Y. Delugeard and H. Cailleau: Acta Cryst. B Vol. 32 (1976), p.150.

Google Scholar

[14] Y. Delugeard, J. Desuche and J.L. Baudour: Acta Cryst. B Vol. 32 (1976), p.702.

Google Scholar

[15] G.P. Charbonneau and Y. Delugeard: Acta Cryst. B Vol. 32 (1976), p.1420.

Google Scholar

[16] G.P. Charbonneau and Y. Delugeard: Acta Cryst. B Vol. 33 (1977), p.1586.

Google Scholar

[17] J.L. Baudour, H. Cailleau and W.B. Yelon: Acta Cryst. B Vol. 33 (1977), p.1773.

Google Scholar

[18] J.L. Baudour, Y. Delugeard and P. Rivet: Acta Cryst. B 34 (1978), p.625.

Google Scholar

[19] H. Cailleau, J.L. Baudour and M.E. Zeyen: Acta Cryst. B Vol. 35 (1979), p.426.

Google Scholar

[20] C.J. Toussaint: Acta Cryst. Vol. 21 (1966), p.1002.

Google Scholar

[21] E.D. Schmid and B. Brosa: J. of Chem. Phys. Vol. 56 (1972), p.6267.

Google Scholar

[22] Hypercube Inc.: 419 Phillip Street, Waterloo, Ontario, Canada.

Google Scholar

[23] M. Rumi and G. Zerbi: Chemical Physics Vol. 242 (1999), p.123.

Google Scholar

[24] A. Niko, F. Meghdadi, C. Ambrosch-Draxl, P. Vogl and G. Leising: Synth. Metals Vol. 76 (1996), p.177.

DOI: 10.1016/0379-6779(95)03447-r

Google Scholar

[25] P. Sett, S. Chattopadhyay and P.K. Mallick: Chem. Phys. Lett. Vol. 331 (2000), p.215.

Google Scholar

[26] E. Zojer, J. Cornil, G. Leising and J.L. Bredas: Phys. Rev. B Vol. 59 (1999), p.7957.

Google Scholar

[27] J.L. Bredas, B. Themans, J.G. Fripiat, J.M. Andre and R.R. Chance: Phys. Rev. B Vol. 29 (1984), p.6761.

Google Scholar

[28] R.M. Barret and D. Steele: J. Mol. Struct. Vol. 11 (1972), p.105.

Google Scholar

[29] J.L. Bredas: J. Chem. Phys. Vol. 82 (1985), p.3808.

Google Scholar

[30] S. Guha, W. Graupner, R. Resel, M. Chandrasekhar, H.R. Chandrasekhar, R. Glaser and G. Leising: Phys. Rev. Lett. Vol. 82 (1999), p.3625.

DOI: 10.1103/physrevlett.82.3625

Google Scholar