Ontology highlight
ABSTRACT:
SUBMITTER: Mier LJ
PROVIDER: S-EPMC7702058 | biostudies-literature | 2020 Nov
REPOSITORIES: biostudies-literature
Mier Lennart J LJ Adam Gheorghe G Kumar Sourabh S Stauch Tim T
Chemphyschem : a European journal of chemical physics and physical chemistry 20201007 21
Flex-activated mechanophores can be used for small-molecule release in polymers under tension by rupture of covalent bonds that are orthogonal to the polymer main chain. Using static and dynamic quantum chemical methods, we here juxtapose three different mechanical deformation modes in flex-activated mechanophores (end-to-end stretching, direct pulling of the scissile bonds, bond angle bendings) with the aim of proposing ways to optimize the efficiency of flex-activation in experiments. It is fo ...[more]