Ground-state structures of polymers

✍ Scribed by J. Hauck; K. Mika

• Publisher: John Wiley and Sons
• Year: 2001
• Tongue: English
• Weight: 202 KB
• Volume: 22
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.1144

✦ Synopsis

Abstract

Two‐ and three‐dimensional structures A~x~B~y~ can be characterized by the numbers T~1~ and T~2~ of nearest and next‐nearest neighbors of the same kind. A small number of structures at the border of the T~1~, T~2~ structure map is stabilized by enthalpy compared to an increased number of entropy stabilized structures. About 60 three‐dimensional structures with T~1~=2 nearest neighbors of all A atoms are suitable for infinite chains of polymers like (CH)~∞~, (CHCH~2~)~∞~, or (CH~2~)~∞~. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1944–1955, 2001