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

^*Bu çalışma için yazışmadan sorumlu yazar

Kimya Bölümü

Koc University

Araştırma sonucu: Dergiye katkı › Konferans makalesi › bilirkişi

13 Atıf (Scopus)

Özet

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.

Orijinal dil	İngilizce
Sayfa (başlangıç-bitiş)	335-336
Sayfa sayısı	2
Dergi	Synthetic Metals
Hacim	101
Basın numarası	1-3
DOI'lar	https://doi.org/10.1016/s0379-6779(98)01343-5
Yayın durumu	Yayınlandı - 1999
Etkinlik	Proceedings of the 1998 International Conference on Science and Technology of Synthetic Metals (ICSM-98) - Montpellier, France Süre: 12 Tem 1998 → 18 Tem 1998

Belgeye Erişim

10.1016/s0379-6779(98)01343-5

Diğer Dosyalar ve Linkler

Link to publication in Scopus

Alıntı Yap

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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",

doi = "10.1016/s0379-6779(98)01343-5",

language = "English",

volume = "101",

pages = "335--336",

journal = "Synthetic Metals",

issn = "0379-6779",

publisher = "Elsevier B.V.",

number = "1-3",

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

Özet

Belgeye Erişim

Diğer Dosyalar ve Linkler

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Alıntı Yap