Role of entropic effects in controlling the polymorphism in formate ABX sub(3) metal-organic frameworks

Role of entropic effects in controlling the polymorphism in formate ABX sub(3) metal-organic frameworks

Polymorphism in formate-based dense metal-organic frameworks with the general formula ABX sub(3) is predicted by quantum chemical calculations and confirmed experimentally. In particular [NH sub(3)NH sub(2)]Zn(HCOO) sub(3) crystallizes in two different polymorphs, a perovskite-like framework and a c...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Chemical communications (Cambridge, England) England), 2015-10, Vol.51 (85), p.15538-15541
Hauptverfasser: Kieslich, Gregor, Kumagai, Shohei, Butler, Keith T, Okamura, Takuro, Hendon, Christopher H, Sun, Shijing, Yamashita, Masahiro, Walsh, Aron, Cheetham, Anthony K
Format: Artikel
Sprache:eng
Schlagworte:
Channels
Crystallization
Entropy
Free energy
Mathematical analysis
Metal-organic frameworks
Polymorphism
Quantum chemistry
Thermodynamics
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:Polymorphism in formate-based dense metal-organic frameworks with the general formula ABX sub(3) is predicted by quantum chemical calculations and confirmed experimentally. In particular [NH sub(3)NH sub(2)]Zn(HCOO) sub(3) crystallizes in two different polymorphs, a perovskite-like framework and a chiral structure with hexagonal channels. A detailed thermodynamic analysis reveals that both structures are very close in free energy and that entropy driven effects are responsible for stabilizing the channel structure.
ISSN:1359-7345
1364-548X
DOI:10.1039/c5cc06190c