title: Ring opening vs. direct bond scission of the chain in polymeric triazoles under the influence of an external force.
abstract: Density functional theory calculations show that both ring opening and chain dissociation of polymeric triazoles are facilitated by mechanical stretching of the molecules--the latter more than the former. Experimentally observed ring opening upon sonication can therefore not be explained by a mechanical stretching mechanism alone.
authors.affiliation: Department of Chemistry, University of Oslo, P.O. Box 1033, N-0315 Oslo, Norway.
authors.forename: Hans S
authors.initials: HS
authors.lastname: Smalø
authors.forename: Einar
authors.initials: E
authors.lastname: Uggerud
mesh_terms: D015394:Molecular Structure; D011108:Polymers / Q000737:chemistry*; D011789:Quantum Theory; D014230:Triazoles / Q000737:chemistry*
chemical_list: D011108:Polymers; D014230:Triazoles