Computational Modeling of Coordination Chemistry of Transition Metal Cations in Zeolites and in Metal-organic Frameworks

Abstract

The paper discusses the application of computational method based on quantum chemical approaches to two types of micro and mesoporous materials, namely zeolites and metal-organic frameworks, focusing on the properties of the transition metal cations in these materials. The models that are currently employed in the quantum chemical simulations of zeolites and MOFs are described briefly. Various examples for the application of such simulations in the modern material research resulting in clarification of the structures of the materials, assignments of the spectral features, interactions with adsorbates, properties and reactivity of active sites, etc. are presented. Keywords: Density functional theory, MOF, Transition metal ions, Vibrational frequencies, Zeolites, QUANTUM-CHEMICAL, Perturbation, Plane waves, electrostatic, crystalline