All the Ways to Have Substituted Nanothreads

Bo Chen, Tao Wang, Vincent H. Crespi, Xiang Li, John Badding, Roald Hoffmann

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We describe a general, symmetry-conditioned way of enumerating isomers of saturated singly substituted one-dimensional nanothreads of the (CH)5E and (CH)5CR type, where E is a heteroatom and R is a substituent. Four nanothreads - so-called tube (3,0), polytwistane, the zipper polymer, and polymer I, are treated in detail. The methodology, combining symmetry arguments and computer-based enumeration, is generally applicable to isomerism problems in polymers.

Original languageEnglish (US)
Pages (from-to)1131-1140
Number of pages10
JournalJournal of Chemical Theory and Computation
Volume14
Issue number2
DOIs
StatePublished - Feb 13 2018

Fingerprint

Polymers
polymers
zippers
methylidyne
enumeration
Fasteners
symmetry
Isomers
isomers
methodology
tubes

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this

Chen, Bo ; Wang, Tao ; Crespi, Vincent H. ; Li, Xiang ; Badding, John ; Hoffmann, Roald. / All the Ways to Have Substituted Nanothreads. In: Journal of Chemical Theory and Computation. 2018 ; Vol. 14, No. 2. pp. 1131-1140.
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All the Ways to Have Substituted Nanothreads. / Chen, Bo; Wang, Tao; Crespi, Vincent H.; Li, Xiang; Badding, John; Hoffmann, Roald.

In: Journal of Chemical Theory and Computation, Vol. 14, No. 2, 13.02.2018, p. 1131-1140.

Research output: Contribution to journalArticle

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AU - Chen, Bo

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AU - Hoffmann, Roald

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