A combined experimental and theoretical studies of two new Co(II)–PDA complexes: Unusual 2D and 3D supramolecular networks [PDA = 2,6-pyridinedicarboxylic acid]
2023; Elsevier BV; Volume: 242; Linguagem: Inglês
10.1016/j.poly.2023.116514
ISSN1873-3719
AutoresSamiul Islam, Pratik Dey, Saikat Kumar Seth,
Tópico(s)Crystal structures of chemical compounds
ResumoTwo new Co(II) complexes, {[Co(2,6-pydc)2]·[Co(4,4′-tmdpy)(H2O)4]n·2H2O}(1) and {2[Co(2,6-pydc)2]2-·[2(4,4′-bpy]2+·10(H2O)·O}(2) [2,6-pydc = 2,6-pyridinedicarboxylic acid, 4,4′-tmdpy = 4,4′-trimethylenedipyridine, 4,4′-bpy = 4,4′-Bipyridine] were designed, synthesized, and characterized using elemental analysis, spectroscopic techniques, and single-crystal X-ray diffraction analysis. For complex (1), hydrogen bonding, π⋅⋅⋅π and lone pair (l.p.)···π interactions produce supramolecular assemblies, whereas for complex (2), hydrogen bonding, π⋅⋅⋅π, π⋅⋅⋅π+, π+⋅⋅⋅π, l.p···π play the pivotal role in building final solid-state structure. Complex (1) exhibits a unique 3D supramolecular architecture generated through π⋅⋅⋅π and l.p···π interactions. Complex (2) also exhibits a unique (l.p···π/π⋅⋅⋅π+/π+⋅⋅⋅π/π⋅⋅⋅π/π⋅⋅⋅π+/π+⋅⋅⋅π/π⋅⋅⋅l.p)n self-assembly. The noncovalent interactions were characterized through Bader’s quantum theory of “Atoms In Molecules” (QTAIM). Evaluation of topological parameters at (3, –1) bond critical points (BCPs) confirmed the 'closed-shell' nature of the intermolecular interactions. Furthermore, the theoretical “Noncovalent Interaction” (NCI) plot index was used to characterize noncovalent interactions.
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