Molecular modelling of encapsulation and reactivity within metal-organic cages (MOCs)

Mercè Alemany-Chavarria, Gantulga Norjmaa, Giuseppe Sciortino, Gregori Ujaque*

*Corresponding author for this work

Research output: Chapter in BookChapterResearchpeer-review

Abstract

Supramolecular chemistry focuses on forming molecular interactions beyond traditional covalent bonds. This discipline provides tools for controlling molecular interactions, having significant impact in various scientific fields, including drug delivery, sensing and catalysis. Supramolecular catalysis is a key area where molecular recognition and encapsulation in host-guest systems can enhance chemical reactions, trying to emulate enzyme efficiency and selectivity. Metal-organic cages (MOCs) are particularly interesting and moldable structures with the ability to encapsulate small molecules and catalyze reactions. This chapter aims to provide a theoretical perspective of encapsulation and reactivity within MOCs by selecting processes that have been studied computationally. The first section focuses on studies detailing the molecular mechanisms of the binding process, whereas the second section presents computational examples of reactions that are accelerated by MOCs. In the final section, general conclusions and discussion on potential future directions in this field are presented.

Original languageEnglish
Title of host publicationComputational Insights into Catalytic Transformations
EditorsMaria Biosca
Pages55-93
Number of pages39
DOIs
Publication statusPublished - Jan 2024

Publication series

NameAdvances in Catalysis
Volume75
ISSN (Print)0360-0564

Keywords

  • Computational chemistry
  • Host-guest interactions
  • Metal-organic cages (MOCs)
  • Supramolecular catalysis
  • Supramolecular chemistry

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