2013
DOI: 10.1021/cg400495w
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Enlarging an Isoreticular Family: 3,3′,5,5′-Tetramethyl-4,4′-bipyrazolato-Based Porous Coordination Polymers

Abstract: The solvothermal reaction between the rigid spacer 3,3′,5,5′-tetramethyl-4,4′-bipyrazole (H2Me4BPZ) and a number of transition metal salts promoted the formation of the coordination polymers [M(Me4BPZ)] (M = Zn, 1; Co, 2; Cd, 3; Cu, 4). Ab initio X-ray powder diffraction analyses revealed the main structural aspects of the four materials. 1 and 2 are representative examples of the so-called isoreticular strategy: isostructural to [M(BPZ)] and [M(BDP)] (H2BPZ = 4,4′-bipyrazole; H2BDP = 1,4-bis(1H-pyrazol-4-yl)b… Show more

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Cited by 38 publications
(31 citation statements)
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“…17 Heats of physisorption of CO 2 and H 2 inside the micropores are reported as calculated with a hybrid DFT functional augmented with an empirical dispersion correction. Dispersive contributions are shown to be of fundamental importance in predicting the correct geometries and energies.…”
Section: Discussionmentioning
confidence: 99%
See 2 more Smart Citations
“…17 Heats of physisorption of CO 2 and H 2 inside the micropores are reported as calculated with a hybrid DFT functional augmented with an empirical dispersion correction. Dispersive contributions are shown to be of fundamental importance in predicting the correct geometries and energies.…”
Section: Discussionmentioning
confidence: 99%
“…In ref. 17, two models are presented, one in which the Cu squares are parallel to each other and another with a 120°rotation between nearby squares, which avoid the superposition of methyl groups belonging to the same bipyrazole molecule. The correct disordered structure is similar to this one, but with no rigorous crystal periodicity in the 120°rotations.…”
Section: Structures and Spin Statesmentioning
confidence: 99%
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“…Unit cell parameters of structure 1: Tetragonal space group P42 1 constructed by Cu and Me 4 bpz, Cu(Me 4 bpz), [23] Me 4 bpz ligand is four-coordinated with four copper atoms by four nitrogen atoms, and four adjacent Cu atoms form a square-shape Cu 4 node. In structure 1, the bond lengths of Cu1-N1 and Cu1-N3 are 1.97 and 1.99 Å, respectively, which are comparative to those observed in Cu(Me 4 bpz).…”
Section: Crystal Structure Determinationmentioning
confidence: 99%
“…This scenario is observed more frequently when N-based ligands are used as linkers, for the reasons that i) this coordination is based on the lone pairs from a neutral ligand, as in the pyridine case; and ii) the hydrogen atom in the protonated N-H could not be removed in the reaction conditions applied, as in the imidazole case. [11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28] Me 4 bpz is highly flexible due to that the two pyrazole rings can rotate around the central C-C bond, and a wide angle of 50°-90° between the two pyrazole rings were observed in the MOFs based on Me 4 bpz. On the other hand, as for the self-assemblies of MOFs, the geometries of organic ligands and inorganic secondary building units (SBUs) [9] are the key factors which determine the topologies of the final structures.…”
Section: Introductionmentioning
confidence: 99%