author ="Pham, Tony and Forrest, Katherine A. and Franz, Douglas M. and Space, Brian",
title  ="Experimental and theoretical investigations of the gas adsorption sites in rht-metal-organic frameworks",
journal  ="CrystEngComm",
year  ="2017",
volume  ="19",
issue  ="32",
pages  ="4646-4665",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/C7CE01032J",
url  ="http://dx.doi.org/10.1039/C7CE01032J",
abstract  ="rht-metal-organic frameworks (MOFs) represent a highly popular class of MOFs in the world of porous crystalline materials. MOFs belonging to this family consist of M2+ ions coordinated to hexatopic organic linkers containing three coplanar isophthalate-based moieties. rht-MOFs are a promising platform of MOFs because they display open-metal sites through the [M2(O2CR)4] clusters{,} high surface areas{,} and tunable pore sizes and chemical functionalities. They have been shown to exhibit high uptake for various energy-related gases{,} such as H2 and CO2. Detailed insights into the gas sorption mechanisms and binding sites in these MOFs can be made by way of experimental techniques{,} including neutron powder diffraction (NPD) and inelastic neutron scattering (INS){,} and theoretical methods{,} such as Monte Carlo (MC) simulations and electronic structure calculations. In this highlight{,} we review the important experimental and theoretical studies that have been performed to investigate the favorable gas sorption sites in these MOFs. A better understanding of the gas sorption mechanisms in rht-MOFs and related structures can allow for the rational design of new materials that are tailored for specific applications."}