All the Ways To Have Substituted Nanothreads.

J Chem Theory Comput

Baker Laboratory, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853-1301, United States.

Published: February 2018

We describe a general, symmetry-conditioned way of enumerating isomers of saturated singly substituted one-dimensional nanothreads of the (CH)E and (CH)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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http://dx.doi.org/10.1021/acs.jctc.7b00911DOI Listing

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