All the Ways to Have Substituted Nanothreads

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

doi:10.1021/acs.jctc.7b00911

All the Ways to Have Substituted Nanothreads

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

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

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 language	English (US)
Pages (from-to)	1131-1140
Number of pages	10
Journal	Journal of Chemical Theory and Computation
Volume	14
Issue number	2
DOIs	https://doi.org/10.1021/acs.jctc.7b00911
State	Published - Feb 13 2018

All Science Journal Classification (ASJC) codes

Computer Science Applications
Physical and Theoretical Chemistry

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10.1021/acs.jctc.7b00911

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title = "All the Ways to Have Substituted Nanothreads",

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.",

author = "Bo Chen and Tao Wang and Crespi, {Vincent H.} and Xiang Li and John Badding and Roald Hoffmann",

note = "Funding Information: *E-mail: rh34@cornell.edu. ORCID Bo Chen: 0000-0002-5084-1321 John Badding: 0000-0002-4517-830X Roald Hoffmann: 0000-0001-5369-6046 Funding This work was supported by the Energy Frontier Research in Extreme Environments (EFree) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science under Award Number DE-SC0001057. Notes The authors declare no competing financial interest. Publisher Copyright: {\textcopyright} 2017 American Chemical Society.",

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doi = "10.1021/acs.jctc.7b00911",

language = "English (US)",

volume = "14",

pages = "1131--1140",

journal = "Journal of Chemical Theory and Computation",

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T1 - All the Ways to Have Substituted Nanothreads

AU - Chen, Bo

AU - Wang, Tao

AU - Crespi, Vincent H.

AU - Li, Xiang

AU - Badding, John

AU - Hoffmann, Roald

N1 - Funding Information: *E-mail: rh34@cornell.edu. ORCID Bo Chen: 0000-0002-5084-1321 John Badding: 0000-0002-4517-830X Roald Hoffmann: 0000-0001-5369-6046 Funding This work was supported by the Energy Frontier Research in Extreme Environments (EFree) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science under Award Number DE-SC0001057. Notes The authors declare no competing financial interest. Publisher Copyright: © 2017 American Chemical Society.

PY - 2018/2/13

Y1 - 2018/2/13

N2 - 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.

AB - 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.

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All the Ways to Have Substituted Nanothreads

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