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All the Ways To Have Substituted Nanothreads
Author(s) -
Bo Chen,
Tao Wang,
Vincent H. Crespi,
Xiang Li,
John V. Badding,
Roald Hoffmann
Publication year - 2017
Publication title -
journal of chemical theory and computation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.001
H-Index - 185
eISSN - 1549-9626
pISSN - 1549-9618
DOI - 10.1021/acs.jctc.7b00911
Subject(s) - computer science , data science
We describe a general, symmetry-conditioned way of enumerating isomers of saturated singly substituted one-dimensional nanothreads of the (CH) 5 E and (CH) 5 CR 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.

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