Ground-state structures of polymers

Authors
Citation
J. Hauck et K. Mika, Ground-state structures of polymers, J COMPUT CH, 22(16), 2001, pp. 1944-1955
Citations number
15
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN journal
01928651 → ACNP
Volume
22
Issue
16
Year of publication
2001
Pages
1944 - 1955
Database
ISI
SICI code
0192-8651(200112)22:16<1944:GSOP>2.0.ZU;2-T
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 i s stabilized by enthalpy compared to an increased number of entropy stabili zed 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)(infinity), (CHCH2)(infinity), or (CH2)(infinity). (C) 2001 John Wiley & Sons, Inc.