Multistep N2 breathing in the metal-organic framework co(1,4-benzenedipyrazolate).

摘要: A variety of spectroscopic techniques combined with in situ pressure-controlled X-ray diffraction and molecular simulations have been utilized to characterize the five-step phase transition observed upon N2 adsorption within high-surface area metal−organic framework Co(BDP) (BDP2− = 1,4-benzenedipyrozolate). The computationally assisted structure determinations reveal structural changes involving orientation benzene rings relative pyrazolate rings, dihedral angles for bound at metal centers, a change coordination geometry from square planar tetrahedral. Variable-temperature magnetic susceptibility measurements infrared UV−vis−NIR provide strong corroborating evidence structure. In addition, results microcalorimetry show that an additional heat 2 kJ/mol is required each first four transitions, while 7 necessary fo...