An Expandable Hydrogen-Bonded Organic Framework Characterized by Three-Dimensional Electron Diffraction
Peng Cui, Erik Svensson Grape, Peter R. Spackman, Yue Wu, Rob Clowes, Graeme M. Day, A. Ken Inge, Marc A. Little, Andrew I. Cooper
Abstract
) and exhibits negative area thermal expansion. We use crystal structure prediction (CSP) to understand the underlying energetics behind the structural transformation and discuss the challenges facing CSP for such flexible molecules.
Topics & Concepts
ChemistryMicrocrystallineMoleculeCrystallographyCrystal (programming language)Electron diffractionCrystal structurePorosityAnthraceneCrystal engineeringHydrogen bondDiffractionStructural changePhase (matter)Chemical physicsOrganic chemistryProgramming languageEconomicsOpticsMacroeconomicsPhysicsComputer scienceMetal-Organic Frameworks: Synthesis and ApplicationsCovalent Organic Framework ApplicationsMachine Learning in Materials Science