Ring opening vs. direct bond scission of the chain in polymeric triazoles under the influence of an external force

• DOI: 10.1039/c2cc34056a
• Publication Date: 2012-09-03T10:03:57Z
• Authors: Hans S. Smalø; Einar Uggerud
• Keywords: Bond cleavage; Chain (unit); Chain scission

Density functional theory calculations show that both ring opening and chain dissociation of polymeric triazoles are facilitated by mechanical stretching the molecules—the latter more than former. Experimentally observed upon sonication can therefore not be explained a mechanism alone.