Molecular size and conformational effects on oligophenylenes electronic and vibrational properties
Апстракт
Electronic and vibrational properties of phenylene-based oligomers from biphenyl P2P to para-sexiphenil P6P, and their dependence on torsion angle are calculated using semiempirical quantum mechanic (AM1, ZINDO/S) and ab initio linear combination of atomic orbitals methods. The systematic relations between molecular size and geometry, and numerous molecular properties have been established, providing the basis both for the spectroscopic identification of different structures that could appear during material processing and for tailoring of devices with desired properties. (c) 2006 Wiley Periodicals, Inc.
Кључне речи:
calculations / electronic and vibrational properties / oligophenylenes / torsion angle and size dependencesИзвор:
Journal of Polymer Science. Part B: Polymer Physics, 2006, 44, 13, 1783-1794
DOI: 10.1002/polb.20828
ISSN: 0887-6266
WoS: 000238501800002
Scopus: 2-s2.0-33749559460
Колекције
Институција/група
VinčaTY - JOUR AU - Ivanović, Nenad AU - Radisavljević, Ivana AU - Marjanovic, D. AU - Bojanic, S. AU - Carreras, C. PY - 2006 UR - https://vinar.vin.bg.ac.rs/handle/123456789/3033 AB - Electronic and vibrational properties of phenylene-based oligomers from biphenyl P2P to para-sexiphenil P6P, and their dependence on torsion angle are calculated using semiempirical quantum mechanic (AM1, ZINDO/S) and ab initio linear combination of atomic orbitals methods. The systematic relations between molecular size and geometry, and numerous molecular properties have been established, providing the basis both for the spectroscopic identification of different structures that could appear during material processing and for tailoring of devices with desired properties. (c) 2006 Wiley Periodicals, Inc. T2 - Journal of Polymer Science. Part B: Polymer Physics T1 - Molecular size and conformational effects on oligophenylenes electronic and vibrational properties VL - 44 IS - 13 SP - 1783 EP - 1794 DO - 10.1002/polb.20828 ER -
@article{ author = "Ivanović, Nenad and Radisavljević, Ivana and Marjanovic, D. and Bojanic, S. and Carreras, C.", year = "2006", abstract = "Electronic and vibrational properties of phenylene-based oligomers from biphenyl P2P to para-sexiphenil P6P, and their dependence on torsion angle are calculated using semiempirical quantum mechanic (AM1, ZINDO/S) and ab initio linear combination of atomic orbitals methods. The systematic relations between molecular size and geometry, and numerous molecular properties have been established, providing the basis both for the spectroscopic identification of different structures that could appear during material processing and for tailoring of devices with desired properties. (c) 2006 Wiley Periodicals, Inc.", journal = "Journal of Polymer Science. Part B: Polymer Physics", title = "Molecular size and conformational effects on oligophenylenes electronic and vibrational properties", volume = "44", number = "13", pages = "1783-1794", doi = "10.1002/polb.20828" }
Ivanović, N., Radisavljević, I., Marjanovic, D., Bojanic, S.,& Carreras, C.. (2006). Molecular size and conformational effects on oligophenylenes electronic and vibrational properties. in Journal of Polymer Science. Part B: Polymer Physics, 44(13), 1783-1794. https://doi.org/10.1002/polb.20828
Ivanović N, Radisavljević I, Marjanovic D, Bojanic S, Carreras C. Molecular size and conformational effects on oligophenylenes electronic and vibrational properties. in Journal of Polymer Science. Part B: Polymer Physics. 2006;44(13):1783-1794. doi:10.1002/polb.20828 .
Ivanović, Nenad, Radisavljević, Ivana, Marjanovic, D., Bojanic, S., Carreras, C., "Molecular size and conformational effects on oligophenylenes electronic and vibrational properties" in Journal of Polymer Science. Part B: Polymer Physics, 44, no. 13 (2006):1783-1794, https://doi.org/10.1002/polb.20828 . .