Structural, electronic and optical properties of some oligo-phenylenes
Abstract
Using semi-empirical quantum mechanic (AMI, 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.
Keywords:
calculations / electronic and vibrational properties / oligo-phenylenes / torsion angle and size dependencesSource:
Materials Science Forum, 2006, 518, 393-398Note:
- Recent Developments in Advanced Materials and Processes, 7th Conference of the Yugoslav-Materials-Research-Society (Yu-MRS), Sep 12-16, 2005, Herceg Novi, Montenegro
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VinčaTY - JOUR AU - Radisavljević, Ivana AU - Marjanovic, D. AU - Novaković, Nikola AU - Ivanović, Nenad PY - 2006 UR - https://vinar.vin.bg.ac.rs/handle/123456789/6613 AB - Using semi-empirical quantum mechanic (AMI, 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. T2 - Materials Science Forum T1 - Structural, electronic and optical properties of some oligo-phenylenes VL - 518 SP - 393 EP - 398 DO - 10.4028/www.scientific.net/MSF.518.393 ER -
@article{ author = "Radisavljević, Ivana and Marjanovic, D. and Novaković, Nikola and Ivanović, Nenad", year = "2006", abstract = "Using semi-empirical quantum mechanic (AMI, 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.", journal = "Materials Science Forum", title = "Structural, electronic and optical properties of some oligo-phenylenes", volume = "518", pages = "393-398", doi = "10.4028/www.scientific.net/MSF.518.393" }
Radisavljević, I., Marjanovic, D., Novaković, N.,& Ivanović, N.. (2006). Structural, electronic and optical properties of some oligo-phenylenes. in Materials Science Forum, 518, 393-398. https://doi.org/10.4028/www.scientific.net/MSF.518.393
Radisavljević I, Marjanovic D, Novaković N, Ivanović N. Structural, electronic and optical properties of some oligo-phenylenes. in Materials Science Forum. 2006;518:393-398. doi:10.4028/www.scientific.net/MSF.518.393 .
Radisavljević, Ivana, Marjanovic, D., Novaković, Nikola, Ivanović, Nenad, "Structural, electronic and optical properties of some oligo-phenylenes" in Materials Science Forum, 518 (2006):393-398, https://doi.org/10.4028/www.scientific.net/MSF.518.393 . .