A molecular porous zirconium-organic material exhibiting highly selective CO2 adsorption, high thermal stability, reversible hydration, facile ligand exchange and exclusive dimerization of phenylacetylene

Abstract

A new molecular porous zirconium-organic material, Zr{[NC5H3(CO2)(2)](2)(OH2)(2)}center dot 1.3H(2)O (CAUMOF-12) has been synthesized by a hydrothermal reaction using Zr(NO3)(4), 2,6-NC5H3(CO2H)(2), HNO3 and water at 180 degrees C. Single-crystal X-ray diffraction was used to determine the crystal structure of the reported material. Although the material can be classified as a molecular compound, CAUMOF-12 exhibits a pseudo-three-dimensional open-framework structure with void spaces obtained by intermolecular hydrogen bonds. CAUMOF-12 reveals differential gas adsorption characteristics and high thermal stability. Reversible hydration, facile ligand exchange reactions, and exclusive dimerization of phenylacetylene for CAUMOF-12 are presented, as are electronic structure calculations.