Effect of modified linkers of MOF-5 on enhancing interaction energies: A theoretical study

The strongest interaction energies (−1.52 kcal/mol) are found between H2 and modified organic linker with two chains of alkyl ether, viz 2,5-bis (4-methoxybutoxy) benzene dicarboxylic acid. Meanwhile, the weakest one (−1.27 kcal/mol) was found between H2 and modified organic linker with an alkyl ether in one side benzene dicarboxylate, namely 2-(2-methoxyethoxy) benzene dicarboxylic acid.