A theoretical study of structural defects in conjugated polymers

E. Yurtsever; M. Yurtsever

doi:10.1016/s0379-6779(98)01343-5

A theoretical study of structural defects in conjugated polymers

E. Yurtsever^*, M. Yurtsever

^*Corresponding author for this work

Department of Chemistry

Koc University

Research output: Contribution to journal › Conference article › peer-review

13 Citations (Scopus)

Abstract

Accurate ab-initio calculations are performed for pyrrole and thiophene oligomers bonded through α and β carbons. The thermodynamical stabilitiy of all possible binding types including the branched forms of tetramers and pentamers are compared. Employing the probabilities obtained from these calculations, a Monte Carlo type growth scheme is applied to predict branching as functions of the chain length and temperature. A high degree of branching for polypyrrole is reported whereas the linear chains dominate the structure of polythiophene.

Original language	English
Pages (from-to)	335-336
Number of pages	2
Journal	Synthetic Metals
Volume	101
Issue number	1-3
DOIs	https://doi.org/10.1016/s0379-6779(98)01343-5
Publication status	Published - 1999
Event	Proceedings of the 1998 International Conference on Science and Technology of Synthetic Metals (ICSM-98) - Montpellier, France Duration: 12 Jul 1998 → 18 Jul 1998

Keywords

Ab initio quantum chemical methods and calculations
Polypyrrole
Polythiophene

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10.1016/s0379-6779(98)01343-5

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title = "A theoretical study of structural defects in conjugated polymers",

abstract = "Accurate ab-initio calculations are performed for pyrrole and thiophene oligomers bonded through α and β carbons. The thermodynamical stabilitiy of all possible binding types including the branched forms of tetramers and pentamers are compared. Employing the probabilities obtained from these calculations, a Monte Carlo type growth scheme is applied to predict branching as functions of the chain length and temperature. A high degree of branching for polypyrrole is reported whereas the linear chains dominate the structure of polythiophene.",

keywords = "Ab initio quantum chemical methods and calculations, Polypyrrole, Polythiophene",

author = "E. Yurtsever and M. Yurtsever",

year = "1999",

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language = "English",

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journal = "Synthetic Metals",

issn = "0379-6779",

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note = "Proceedings of the 1998 International Conference on Science and Technology of Synthetic Metals (ICSM-98) ; Conference date: 12-07-1998 Through 18-07-1998",

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TY - JOUR

T1 - A theoretical study of structural defects in conjugated polymers

AU - Yurtsever, E.

AU - Yurtsever, M.

PY - 1999

Y1 - 1999

N2 - Accurate ab-initio calculations are performed for pyrrole and thiophene oligomers bonded through α and β carbons. The thermodynamical stabilitiy of all possible binding types including the branched forms of tetramers and pentamers are compared. Employing the probabilities obtained from these calculations, a Monte Carlo type growth scheme is applied to predict branching as functions of the chain length and temperature. A high degree of branching for polypyrrole is reported whereas the linear chains dominate the structure of polythiophene.

AB - Accurate ab-initio calculations are performed for pyrrole and thiophene oligomers bonded through α and β carbons. The thermodynamical stabilitiy of all possible binding types including the branched forms of tetramers and pentamers are compared. Employing the probabilities obtained from these calculations, a Monte Carlo type growth scheme is applied to predict branching as functions of the chain length and temperature. A high degree of branching for polypyrrole is reported whereas the linear chains dominate the structure of polythiophene.

KW - Ab initio quantum chemical methods and calculations

KW - Polypyrrole

KW - Polythiophene

UR - https://www.scopus.com/pages/publications/0032597268

U2 - 10.1016/s0379-6779(98)01343-5

DO - 10.1016/s0379-6779(98)01343-5

M3 - Conference article

AN - SCOPUS:0032597268

SN - 0379-6779

VL - 101

SP - 335

EP - 336

JO - Synthetic Metals

JF - Synthetic Metals

IS - 1-3

T2 - Proceedings of the 1998 International Conference on Science and Technology of Synthetic Metals (ICSM-98)

Y2 - 12 July 1998 through 18 July 1998

ER -

A theoretical study of structural defects in conjugated polymers

Abstract

Keywords

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