A molecular mechanics and semiempirical molecular orbital study on the conformation of polynorbornene chains

The conformational analysis of polynorbornene (PNB) chains was investigated with the AM1, MM2, AMBER and OPLS methods taking into consideration the possibility of binding of norbornene monomers to each other at various positions, i.e. exo-exo, exo-endo, endo-endo. The chain that is formed by connecting exo-endo positions of the monomers has lower torsional barrier energy than those formed with bonds at other positions and has more flexibility. It is determined that the thredisyndiotactic chain formed by exo-endo addition adopts a helix structure and has a coil shape. The disyndiotactic chain formed by connecting norbornene monomers in mixed type has a linear structure. It is found that the repeat unit conformations of thredisyndiotactic and disyndiotactic chains of PNB are TGTG- and (TGTG-)2, respectively.

Dergi Adı Journal of Molecular Modeling
Dergi Cilt Bilgisi 9
Dergi Sayısı 4
Sayfalar 230 - 234
Yayın Yılı 2003
Eser Adı
[dc.title]
A molecular mechanics and semiempirical molecular orbital study on the conformation of polynorbornene chains
Yazar
[dc.contributor.author]
Yilmaz-Savaşkan, Sevil
Yazar
[dc.contributor.author]
Abbasoğlu, Rza
Yazar
[dc.contributor.author]
Hazer, Baki
Yayın Yılı
[dc.date.issued]
2003
Yayın Türü
[dc.type]
article
Özet
[dc.description.abstract]
The conformational analysis of polynorbornene (PNB) chains was investigated with the AM1, MM2, AMBER and OPLS methods taking into consideration the possibility of binding of norbornene monomers to each other at various positions, i.e. exo-exo, exo-endo, endo-endo. The chain that is formed by connecting exo-endo positions of the monomers has lower torsional barrier energy than those formed with bonds at other positions and has more flexibility. It is determined that the thredisyndiotactic chain formed by exo-endo addition adopts a helix structure and has a coil shape. The disyndiotactic chain formed by connecting norbornene monomers in mixed type has a linear structure. It is found that the repeat unit conformations of thredisyndiotactic and disyndiotactic chains of PNB are TGTG- and (TGTG-)2, respectively.
Kayıt Giriş Tarihi
[dc.date.accessioned]
2019-12-23
Açık Erişim Tarihi
[dc.date.available]
2019-12-23
Yayın Dili
[dc.language.iso]
eng
Konu Başlıkları
[dc.subject]
Conformational analysis
Konu Başlıkları
[dc.subject]
PNB
Konu Başlıkları
[dc.subject]
Semiempirical and molecular mechanics methods
Künye
[dc.identifier.citation]
Yılmaz, S. S., Abbasoğlu, R. ve Hazer, B. (2003). A molecular mechanics and semiempirical molecular orbital study on the conformation of polynorbornene chains. Journal of Molecular Modeling , 9(4), 230–234. doi:10.1007/s00894-003-0139-8
Haklar
[dc.rights]
info:eu-repo/semantics/closedAccess
ISSN
[dc.identifier.issn]
1610-2940
İlk Sayfa Sayısı
[dc.identifier.startpage]
230
Son Sayfa Sayısı
[dc.identifier.endpage]
234
Dergi Adı
[dc.relation.journal]
Journal of Molecular Modeling
Dergi Sayısı
[dc.identifier.issue]
4
Dergi Cilt Bilgisi
[dc.identifier.volume]
9
Tek Biçim Adres
[dc.identifier.uri]
https://dx.doi.org/10.1007/s00894-003-0139-8
Tek Biçim Adres
[dc.identifier.uri]
https://hdl.handle.net/20.500.12628/3955
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formed exo-endo positions monomers thredisyndiotactic structure connecting norbornene disyndiotactic chains adopts addition determined analysis linear repeat conformations (TGTG-)2 respectively flexibility energy methods taking consideration possibility binding various exo-exo endo-endo investigated conformational polynorbornene torsional barrier
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