Time dependent density functional theory calculations for the electronic excitations of pyrrole-acrylamide copolymers

M. Yurtsever; G. Sönmez; A. S. Saraç

doi:10.1016/S0379-6779(02)00690-2

Time dependent density functional theory calculations for the electronic excitations of pyrrole-acrylamide copolymers

M. Yurtsever^*, G. Sönmez, A. S. Saraç

^*Corresponding author for this work

Department of Chemistry

Istanbul Technical University

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

4 Citations (Scopus)

Abstract

Time-dependent Density-Functional-Theory (TDDFT) method is used to calculate the geometry and the absorption spectra of pyrrole (P) - acrylamide (A) oligomers in UV-Vis range. The effects of chain length and the position of the acrylamide on the absorption maxima and the intensity are investigated. There are strong deviations from planarity of pyrrole oligomers upon introducing acrylamide. It is observed that the model copolymers obtained by incorporation of an acrylamide monomer into pyrrole oligomers display blue shifts in the maxima. These shifts are strongly dependent on the position of acrylamide in the chain. Theoretical calculations are used to understand the structure of electrochemically prepared copolymer.

Original language	English
Pages (from-to)	463-464
Number of pages	2
Journal	Synthetic Metals
Volume	135-136
DOIs	https://doi.org/10.1016/S0379-6779(02)00690-2
Publication status	Published - 4 Apr 2003

Keywords

Density functional calculations
Pyrrole-acrylamide copolymer

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10.1016/S0379-6779(02)00690-2

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abstract = "Time-dependent Density-Functional-Theory (TDDFT) method is used to calculate the geometry and the absorption spectra of pyrrole (P) - acrylamide (A) oligomers in UV-Vis range. The effects of chain length and the position of the acrylamide on the absorption maxima and the intensity are investigated. There are strong deviations from planarity of pyrrole oligomers upon introducing acrylamide. It is observed that the model copolymers obtained by incorporation of an acrylamide monomer into pyrrole oligomers display blue shifts in the maxima. These shifts are strongly dependent on the position of acrylamide in the chain. Theoretical calculations are used to understand the structure of electrochemically prepared copolymer.",

keywords = "Density functional calculations, Pyrrole-acrylamide copolymer",

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T1 - Time dependent density functional theory calculations for the electronic excitations of pyrrole-acrylamide copolymers

AU - Yurtsever, M.

AU - Sönmez, G.

AU - Saraç, A. S.

PY - 2003/4/4

Y1 - 2003/4/4

N2 - Time-dependent Density-Functional-Theory (TDDFT) method is used to calculate the geometry and the absorption spectra of pyrrole (P) - acrylamide (A) oligomers in UV-Vis range. The effects of chain length and the position of the acrylamide on the absorption maxima and the intensity are investigated. There are strong deviations from planarity of pyrrole oligomers upon introducing acrylamide. It is observed that the model copolymers obtained by incorporation of an acrylamide monomer into pyrrole oligomers display blue shifts in the maxima. These shifts are strongly dependent on the position of acrylamide in the chain. Theoretical calculations are used to understand the structure of electrochemically prepared copolymer.

AB - Time-dependent Density-Functional-Theory (TDDFT) method is used to calculate the geometry and the absorption spectra of pyrrole (P) - acrylamide (A) oligomers in UV-Vis range. The effects of chain length and the position of the acrylamide on the absorption maxima and the intensity are investigated. There are strong deviations from planarity of pyrrole oligomers upon introducing acrylamide. It is observed that the model copolymers obtained by incorporation of an acrylamide monomer into pyrrole oligomers display blue shifts in the maxima. These shifts are strongly dependent on the position of acrylamide in the chain. Theoretical calculations are used to understand the structure of electrochemically prepared copolymer.

KW - Density functional calculations

KW - Pyrrole-acrylamide copolymer

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DO - 10.1016/S0379-6779(02)00690-2

M3 - Article

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SN - 0379-6779

VL - 135-136

SP - 463

EP - 464

JO - Synthetic Metals

JF - Synthetic Metals

ER -

Time dependent density functional theory calculations for the electronic excitations of pyrrole-acrylamide copolymers

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Keywords

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