TY - JOUR
T1 - Isonicotinamide-based compounds :
T2 - from cocrystal to polymer
AU - Sánchez Férez, Francisco
AU - Ejarque, Daniel
AU - Calvet, Teresa
AU - Font-Bardia, Mercè
AU - Pons Picart, Josefina
PY - 2019
Y1 - 2019
N2 - The reaction between [Cu(μ-OAc)(μ-Pip)(MeOH)₂] (1) (OAc = acetate; Pip = 1,3-benzodioxole- 5-carboxylate) and isonicotinamide (Isn) in MeOH as solvent yielded two mixture pairs of three compounds: {(HPip)₂(Isn) (2), [Cu(Pip)₂(Isn)₂] (3)} and {(3), {[Cu₃(Pip)₂(OAc)₂(μ-Isn)₂(Isn)₂(μ- OCH3₃)₂(MeOH)₂]·2MeOH} (4)}. Modifying the reaction conditions (t, T, molar ratio), 2 and 3 have been successfully isolated, whereas 3 and 4 had to bemechanically separated. The recrystallization of 3 in pentanol yielded single crystals of compound [Cu(Pip)₂(Isn)₂]·C₅H₁₁OH (3a). The X-ray crystal structure of 2, 3a, and 4 has been elucidated showing a cocrystal, a monomer, and an unusual coordination polymer, respectively. The Pip ligand exhibited a chelate (3a) or a monodentate (4) coordination mode, but the Isonicotinamide (Isn) ligand is the one that promoted the arrangement of different structures and also mainly directs the formation of the 2D and 3D supramolecular assemblies. All the structures have been analyzed by Hirshfeld surface. In addition, the energy frameworks and lattice energy values of 2 and 3a have been calculated.
AB - The reaction between [Cu(μ-OAc)(μ-Pip)(MeOH)₂] (1) (OAc = acetate; Pip = 1,3-benzodioxole- 5-carboxylate) and isonicotinamide (Isn) in MeOH as solvent yielded two mixture pairs of three compounds: {(HPip)₂(Isn) (2), [Cu(Pip)₂(Isn)₂] (3)} and {(3), {[Cu₃(Pip)₂(OAc)₂(μ-Isn)₂(Isn)₂(μ- OCH3₃)₂(MeOH)₂]·2MeOH} (4)}. Modifying the reaction conditions (t, T, molar ratio), 2 and 3 have been successfully isolated, whereas 3 and 4 had to bemechanically separated. The recrystallization of 3 in pentanol yielded single crystals of compound [Cu(Pip)₂(Isn)₂]·C₅H₁₁OH (3a). The X-ray crystal structure of 2, 3a, and 4 has been elucidated showing a cocrystal, a monomer, and an unusual coordination polymer, respectively. The Pip ligand exhibited a chelate (3a) or a monodentate (4) coordination mode, but the Isonicotinamide (Isn) ligand is the one that promoted the arrangement of different structures and also mainly directs the formation of the 2D and 3D supramolecular assemblies. All the structures have been analyzed by Hirshfeld surface. In addition, the energy frameworks and lattice energy values of 2 and 3a have been calculated.
KW - Cocrystal
KW - Cu (II) compounds
KW - Isonicotinamide
KW - Amide-amide pattern
KW - Coordination polymer
U2 - 10.3390/molecules24224169
DO - 10.3390/molecules24224169
M3 - Article
C2 - 31744252
SN - 1420-3049
VL - 24
JO - Molecules
JF - Molecules
IS - 22
ER -