The energy landscapes of zeolitic imidazolate frameworks (ZIFs): towards quantifying the presence of substituents on the imidazole ring†
Abstract
The energy landscapes of isoelectronic zeolitic imidazolate frameworks (ZIFs)—Zn(2-fluoroimidazolate)2 and Zn(2-methylimidazolate)2—were studied by density-functional-theory total energy calculations. The incorporation of the
- This article is part of the themed collection: Integrating functionality into metal–organic frameworks