Density functional theory to decrypt metal-organic framework-A review

Metal-organic frameworks (MOFs), which are extremely crystalline but have molecular structures, exist at the interface between molecules and materials. The interwoven chemistry of MOFs allows for the construction of a virtually unlimited variety of materials, some of which can be employed in place of porous materials that have previously been used for many applications like gas storage, drug delivery, and so on. Due to the exponential development in the number of MOFs and their potential uses, it is impractical to test them for every prospective usage when novel MOFs are synthesised. Herein lies the significance of computational investigations. The major technique in computational investigations on metal–organic frameworks is the density-functional theory (DFT), which consistently yields atomic charges, electronic energies, molecular geometries, excited states vibrational analyses, NMR spectra, and so on. DFT can decipher the complete MOF clan. This review investigates MOFs and their electrical and optical properties, which can be employed in a variety of applications including catalysis, photoluminescence, absorption, separations, screening, and sensing of various materials utilising DFT and its tools.