All the Ways To Have Substituted Nanothreads

被引：15

作者：

Chen, Bo ^{[1
]}

Wang, Tao ^{[2
]}

Crespi, Vincent H. ^{[2
,3
,4
,5
]}

Li, Xiang ^{[4
,5
]}

Badding, John ^{[2
,3
,4
,5
]}

Hoffmann, Roald ^{[1
]}

机构：

[1] Cornell Univ, Dept Chem & Chem Biol, Baker Lab, Ithaca, NY 14853 USA

[2] Penn State Univ, Dept Phys, 104 Davey Lab, University Pk, PA 16802 USA

[3] Penn State Univ, University Pk, PA 16802 USA

[4] Penn State Univ, Dept Chem, University Pk, PA 16802 USA

[5] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2018年 / 14卷 / 02期

关键词：

BENZENE; POLYTWISTANE; PRESSURE; CRYSTALS; PHASE;

D O I：

10.1021/acs.jctc.7b00911

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

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.

引用

页码：1131 / 1140

页数：10

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