Metal–Organic Frameworks: On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL‐101(Cr) Secondary Building Units (Adv. Theory Simul. 12/2020). Issue 12 (7th December 2020)

• Record Type: Journal Article
• Authors: Kollias, Loukas; Cantu, David C.; Glezakou, Vassiliki‐Alexandra; Rousseau, Roger; Salvalaglio, Matteo
• Is Part Of: Advanced theory and simulations. Volume 3:Issue 12(2020)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2020-12-07
• Subjects: Science -- Simulation methods -- Periodicals; Science -- Methodology -- Periodicals; Engineering -- Simulation methods -- Periodicals; Engineering -- Methodology -- Periodicals; 507.21
• DOI: 10.1002/adts.202070027
• Languages: English
• ISSNs: 2513-0390

Abstract

Abstract : A major cause of defects during the synthesis of metal–organic frameworks (MOFs) is the thermostructural behavior of the precursors used. In article number 2000092, Vassiliki‐Alexandra Glezakou, Matteo Salvalaglio, and co‐workers use enhanced sampling methods to evaluate the flexibility of MIL‐101(Cr) half‐secondary building units (SBUs) in solution. They find that the interplay between enthalpy and entropy determines the most probable conformational state for such precursors, highlighting the importance of explicitly considering entropic effects when estimating the relative stability of different conformers of SBUs.