Density functional theory study of infrared-active vibrational modes in doped poly(p-phenylene)

K. Honda; Y. Furukawa

doi:10.1016/S0379-6779(02)00590-8

Density functional theory study of infrared-active vibrational modes in doped poly(p-phenylene)

K. Honda, Y. Furukawa^*

^*Corresponding author for this work

School of Advanced Science and Engineering

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

2 Citations (Scopus)

Abstract

The absorption spectra of a poly(p-phenylene) film doped with FeCl ₃ in the range from visible to infrared have been measured. The observation of two intra-gap electronic absorptions indicates the formation of positive polarons upon FeCl₃ doping. The observed doping-induced infrared spectrum is in good agreement with that calculated by the density functional theory method at the BLYP/6-31G* level for the radical cation of p-sexiphenyl. Although the infrared bands predicted by the effective conjugation coordinate theory have strong intensities, the infrared bands not predicted by this theory have considerable intensities.

Original language	English
Pages (from-to)	335-336
Number of pages	2
Journal	Synthetic Metals
Volume	135-136
DOIs	https://doi.org/10.1016/S0379-6779(02)00590-8
Publication status	Published - 2003 Apr 4

Keywords

Density functional calculations
Infrared and Raman spectroscopy
Other conjugated and/or conducting polymers
UV-Vis-NIR spectroscopy

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/S0379-6779(02)00590-8

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title = "Density functional theory study of infrared-active vibrational modes in doped poly(p-phenylene)",

abstract = "The absorption spectra of a poly(p-phenylene) film doped with FeCl 3 in the range from visible to infrared have been measured. The observation of two intra-gap electronic absorptions indicates the formation of positive polarons upon FeCl3 doping. The observed doping-induced infrared spectrum is in good agreement with that calculated by the density functional theory method at the BLYP/6-31G* level for the radical cation of p-sexiphenyl. Although the infrared bands predicted by the effective conjugation coordinate theory have strong intensities, the infrared bands not predicted by this theory have considerable intensities.",

keywords = "Density functional calculations, Infrared and Raman spectroscopy, Other conjugated and/or conducting polymers, UV-Vis-NIR spectroscopy",

author = "K. Honda and Y. Furukawa",

year = "2003",

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day = "4",

doi = "10.1016/S0379-6779(02)00590-8",

language = "English",

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pages = "335--336",

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TY - JOUR

T1 - Density functional theory study of infrared-active vibrational modes in doped poly(p-phenylene)

AU - Honda, K.

AU - Furukawa, Y.

PY - 2003/4/4

Y1 - 2003/4/4

N2 - The absorption spectra of a poly(p-phenylene) film doped with FeCl 3 in the range from visible to infrared have been measured. The observation of two intra-gap electronic absorptions indicates the formation of positive polarons upon FeCl3 doping. The observed doping-induced infrared spectrum is in good agreement with that calculated by the density functional theory method at the BLYP/6-31G* level for the radical cation of p-sexiphenyl. Although the infrared bands predicted by the effective conjugation coordinate theory have strong intensities, the infrared bands not predicted by this theory have considerable intensities.

AB - The absorption spectra of a poly(p-phenylene) film doped with FeCl 3 in the range from visible to infrared have been measured. The observation of two intra-gap electronic absorptions indicates the formation of positive polarons upon FeCl3 doping. The observed doping-induced infrared spectrum is in good agreement with that calculated by the density functional theory method at the BLYP/6-31G* level for the radical cation of p-sexiphenyl. Although the infrared bands predicted by the effective conjugation coordinate theory have strong intensities, the infrared bands not predicted by this theory have considerable intensities.

KW - Density functional calculations

KW - Infrared and Raman spectroscopy

KW - Other conjugated and/or conducting polymers

KW - UV-Vis-NIR spectroscopy

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UR - http://www.scopus.com/inward/citedby.url?scp=23044463304&partnerID=8YFLogxK

U2 - 10.1016/S0379-6779(02)00590-8

DO - 10.1016/S0379-6779(02)00590-8

M3 - Article

AN - SCOPUS:23044463304

SN - 0379-6779

VL - 135-136

SP - 335

EP - 336

JO - Synthetic Metals

JF - Synthetic Metals

ER -

Density functional theory study of infrared-active vibrational modes in doped poly(p-phenylene)

Abstract

Keywords

ASJC Scopus subject areas

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