Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M<sub>4</sub>L<sub>6</sub>]<sup>12–</sup> Supramolecular Organometallic Cage
Gantulga Norjmaa, Pietro Vidossich, Jean‐Didier Maréchal, Gregori Ujaque
Abstract
at the molecular level where key motions are depicted. Taken together, the study provides an interesting option for the future design of metal-organic cages.
Topics & Concepts
Supramolecular chemistryGibbs free energyChemistryAffinitiesSolvent modelsMolecular dynamicsMoleculeCationic polymerizationForce field (fiction)Molecular modelChemical physicsComputational chemistryThermodynamicsStereochemistrySolvationComputer sciencePhysicsOrganic chemistryArtificial intelligenceSupramolecular Chemistry and ComplexesMetal-Organic Frameworks: Synthesis and ApplicationsCrystallography and molecular interactions