Herein, we report {on the|around the} synthesis of a microporous, three-dimensional phosphonate metal-organic framework (MOF) {of the|from the|in the|on the|with the|of your} composition Cu3(H5-MTPPA)2·2 NMP (H8-MTPPA = methane tetra-p-phenylphosphonic acid and NMP = N-methyl-2-pyrrolidone). This MOF, termed TUB1, {has a|features a|includes a} {unique|distinctive|special|exclusive|exceptional|one of a kind} one-dimensional inorganic {building|developing|creating|constructing} unit composed of square planar and distorted trigonal bipyramidal copper atoms. It possesses a (calculated) BET surface {area|region|location} of 766.{2|two} m2/g {after|following|right after|soon after|immediately after|just after} removal {of the|from the|in the|on the|with the|of your} solvents {from the|in the} voids. The Tauc plot for TUB1 yields indirect and direct band gaps of {2|two}.{4|four} eV and {2|two}.7 eV, respectively. DFT calculations reveal the existence of two spin-dependent gaps of {2|two}.60 eV and 0.48 eV for the alpha and beta spins, respectively, {with the|using the|with all the|together with the} lowest unoccupied crystal orbital for {both|each} gaps predominantly residing {on the|around the} square planar copper atoms. The projected density of states suggests that the presence {of the|from the|in the|on the|with the|of your} square planar copper atoms reduces the {overall|general|all round} band gap of TUB1, {as the|because the} beta-gap for the trigonal bipyramidal copper atoms is {3|three}.72 eV. 1257637-82-3 uses 199003-22-0 Chemscene PMID:23996047
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