COMPUTERIZED ENUMERATION OF STAGGERED ALKANE CONFORMERS

Authors
BRUNVOLL J CYVIN BN BRENDSDAL E CYVIN SJ
Citation
J. Brunvoll et al., COMPUTERIZED ENUMERATION OF STAGGERED ALKANE CONFORMERS, Computers & chemistry, 19(4), 1995, pp. 379-388
Citations number
26
Categorie Soggetti
Computer Application, Chemistry & Engineering",Chemistry,"Computer Science Interdisciplinary Applications
Journal title
Computers & chemistry → ACNP
ISSN journal
00978485
Volume
19
Issue
4
Year of publication
1995
Pages
379 - 388
Database
ISI
SICI code
0097-8485(1995)19:4<379:CEOSAC>2.0.ZU;2-2
Abstract
An alkanoid is defined as a tree (in the graph-theoretical sense) whic h can be embedded in the diamond lattice. It corresponds to a staggere d conformer of an alkane. A computer program for enumerating non-overl apping alkanoids is described. In these systems there is no pair of co alescing vertices. Results for the unbranched and branched alkanoids a re given separately, and the symmetry groups of the systems are determ ined.