Theoretical investigation of substitution and end-group effects on poly(p-phenylene vinylene)s

Chao Zheng; Jingfang Pan; Runfeng Chen; Yang Wang; Wei Huang

doi:10.1007/s11426-013-4996-4

Theoretical investigation of substitution and end-group effects on poly(p-phenylene vinylene)s

Chao Zheng, Jingfang Pan, Runfeng Chen, Yang Wang, Wei Huang

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

Semi-empirical AM1 and ZINDO/S, as well as density function theory (DFT) method B3LYP/6-31G(d) quantum chemical calculations were carried out to study the electronic structures and optical properties of poly(p-phenylene vinylene) derivatives (PPVs) with 10 and 11 phenylene rings in the backbone. The calculations suggest that the assembly of alternate incorporation of CN and alkoxy substituted phenylene rings in the PPV backbone could be a good way to construct organic semiconductors with low HOMO/LUMO energy band-gaps. The effect of the end-group on the electronic structures and optical properties of the conjugated polymer was investigated by the calculated UV-Vis and UPS spectra. It was demonstrated that the aldehyde and phosphate end-groups have limited effects on the photophysical properties in the UV-visible range.

Original language	English
Pages (from-to)	435-441
Number of pages	7
Journal	Science China Chemistry
Volume	57
Issue number	3
DOIs	https://doi.org/10.1007/s11426-013-4996-4
State	Published - Mar 2014
Externally published	Yes

Keywords

conjugated polymer
optoelectronic modification
PPVs
theoretical investigation

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10.1007/s11426-013-4996-4

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abstract = "Semi-empirical AM1 and ZINDO/S, as well as density function theory (DFT) method B3LYP/6-31G(d) quantum chemical calculations were carried out to study the electronic structures and optical properties of poly(p-phenylene vinylene) derivatives (PPVs) with 10 and 11 phenylene rings in the backbone. The calculations suggest that the assembly of alternate incorporation of CN and alkoxy substituted phenylene rings in the PPV backbone could be a good way to construct organic semiconductors with low HOMO/LUMO energy band-gaps. The effect of the end-group on the electronic structures and optical properties of the conjugated polymer was investigated by the calculated UV-Vis and UPS spectra. It was demonstrated that the aldehyde and phosphate end-groups have limited effects on the photophysical properties in the UV-visible range.",

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T1 - Theoretical investigation of substitution and end-group effects on poly(p-phenylene vinylene)s

AU - Zheng, Chao

AU - Pan, Jingfang

AU - Chen, Runfeng

AU - Wang, Yang

AU - Huang, Wei

PY - 2014/3

Y1 - 2014/3

N2 - Semi-empirical AM1 and ZINDO/S, as well as density function theory (DFT) method B3LYP/6-31G(d) quantum chemical calculations were carried out to study the electronic structures and optical properties of poly(p-phenylene vinylene) derivatives (PPVs) with 10 and 11 phenylene rings in the backbone. The calculations suggest that the assembly of alternate incorporation of CN and alkoxy substituted phenylene rings in the PPV backbone could be a good way to construct organic semiconductors with low HOMO/LUMO energy band-gaps. The effect of the end-group on the electronic structures and optical properties of the conjugated polymer was investigated by the calculated UV-Vis and UPS spectra. It was demonstrated that the aldehyde and phosphate end-groups have limited effects on the photophysical properties in the UV-visible range.

AB - Semi-empirical AM1 and ZINDO/S, as well as density function theory (DFT) method B3LYP/6-31G(d) quantum chemical calculations were carried out to study the electronic structures and optical properties of poly(p-phenylene vinylene) derivatives (PPVs) with 10 and 11 phenylene rings in the backbone. The calculations suggest that the assembly of alternate incorporation of CN and alkoxy substituted phenylene rings in the PPV backbone could be a good way to construct organic semiconductors with low HOMO/LUMO energy band-gaps. The effect of the end-group on the electronic structures and optical properties of the conjugated polymer was investigated by the calculated UV-Vis and UPS spectra. It was demonstrated that the aldehyde and phosphate end-groups have limited effects on the photophysical properties in the UV-visible range.

KW - conjugated polymer

KW - optoelectronic modification

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Theoretical investigation of substitution and end-group effects on poly(p-phenylene vinylene)s

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Keywords

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