Syntheses, structures and luminescent properties of four novel Cd/Zn(II) complexes constructed from dicarboxylate and bis(imidazole) co-ligands

Lu, Jiu-Fu; Qiao, Li-Jun; Li, Lianqing; Liu, Zhihong

doi:10.1016/j.molstruc.2014.09.085

Cited by 14 publications

(1 citation statement)

References 17 publications

(22 reference statements)

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“…[95] Concerning the anionic ligand, we have chosen to use the isophthalate anion (L2)( Scheme 1). With this V-shaped ligand, two major structural types have been identified previously by X-ray diffraction, 2D infinite (4,4) networks [66,[96][97][98] and coordina-tion polymers with interdigitateds tructures (CIDs). [99][100][101][102][103] We report herein that solvothermal treatment of a N,N-dimethylformamide (DMF) solution of L1·H 2 O, Zn(NO 3 ) 2 ·6H 2 O, and isophthalic acid, resultsi nt he formation of the mixed-linker PCP {[Zn(L1)(L2)](DMF) 2 } n (Scheme 1).…”

Section: Introductionmentioning

confidence: 98%

Joint Experimental and Computational Investigation of the Flexibility of a Diacetylene‐Based Mixed‐Linker MOF: Revealing the Existence of Two Low‐Temperature Phase Transitions and the Presence of Colossal Positive and Giant Negative Thermal Expansions

Rodrigues

Fahsi

Dumail

et al. 2018

Chemistry A European J

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Solvothermal reaction in N,N-dimethylformamide (DMF) between 1,6-bis(1-imidazolyl)-2,4-hexadiyne monohydrate (L1⋅H O), isophthalic acid (H L2), and Zn(NO ) ⋅6 H O gives the diacetylene-based mixed-ligand coordination polymer {[Zn(L1)(L2)](DMF) } (UMON-44) in 38 % yield. Combination of DSC with variable-temperature single-crystal X-ray diffraction revealed the occurrence of two phase transitions spanning the ranges 129-144 K and 158-188 K. Furthermore, the three structurally similar phases of UMON-44 show giant negative and/or colossal positive thermal expansions. These unusual phenomena exist without any change in the contents of the unit cell. DFT calculations using the PBE+D3 dispersion scheme were able to distinguish between these polymorphs by accurately reproducing their salient structural features, although corrections in the size of the unit cell turned out to be necessary for the high-temperature phase to account for its large thermal expansion. In addition, the infrared spectra (vibration frequencies and peak intensities) of these theoretical models were calculated, allowing for univocal identification of the corresponding polymorphs. Last, the limits of our computational method were tested by calculating the phase transition temperatures and their associated enthalpies, and the derived figures compare favorably with the values determined experimentally.

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Section: Introductionmentioning

confidence: 98%

Joint Experimental and Computational Investigation of the Flexibility of a Diacetylene‐Based Mixed‐Linker MOF: Revealing the Existence of Two Low‐Temperature Phase Transitions and the Presence of Colossal Positive and Giant Negative Thermal Expansions

Rodrigues

Fahsi

Dumail

et al. 2018

Chemistry A European J

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Co (II) and Cd (II) complexes with imidazole‐2‐carboxaldehyde groups: spectroscopic, antibacterial, Hirshfeld surfaces analyses, and TD/DFT calculations

Chai

et al. 2021

Applied Organom Chemis

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Two complexes [Co(L) 2 Á2CH 3 OH] 2 Á(NO 3 ) 4 (1) and [Cd(L) 2 (NO 3 ) 2 ] (2) (L = 2-(2-imidazolyl)-4-methyl-1,2-dihydroquinazoline-3-oxide) were synthesized by natural evaporation of Co (II)/Cd (II) nitrate with a new heterocyclic ligand. The metal complexes are characterized by elemental analysis, spectroscopy, and X-ray crystallographic. In the crystal structures, Co (II) complex 1 was in a six-coordinated coordination environment and constituted an infinite 1-D chain, 2-D network, Meter-shaped 3-D supramolecular framework, while Cd (II) complex 2 assembled into an infinite 1-D, wave-like 2-D, and dragonfly-shaped 3-D skeleton. Specifically, nitrate ions were present as a dissociated group in complex 1, whereas complex 2 was involved in the coordination. Moreover, Cd (II) complex exhibited different fluorescence behaviors in diverse solvents. Remarkably, all the compounds have shown perceptible antibacterial activity against Gram-positive and Gram-negative bacteria. Furthermore, the electrostatic potential (ESP) calculations were utilized to analyze electrophilic and nucleophilic attack sites on the molecule, which verified the existence of hydrogen bonds in the optimized crystal structure. In addition, the structural features of metal complexes have been remarkably rationalized, and the overall trends obtained in the experimental values have been resoundingly remade by TD/DFT calculations. The detailed Hirshfeld surface analysis and fingerprint plots yielded a comparative picture of the mode of non-covalent interactions.

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A Novel 3D Metal Coordination Polymer Based on Tetranuclear Zinc Cluster Building Blocks: Syntheses, Structures and Photoluminescent Property

Liu

2015

J Clust Sci

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Syntheses, structures and luminescent properties of four novel Cd/Zn(II) complexes constructed from dicarboxylate and bis(imidazole) co-ligands

Cited by 14 publications

References 17 publications

Joint Experimental and Computational Investigation of the Flexibility of a Diacetylene‐Based Mixed‐Linker MOF: Revealing the Existence of Two Low‐Temperature Phase Transitions and the Presence of Colossal Positive and Giant Negative Thermal Expansions

Joint Experimental and Computational Investigation of the Flexibility of a Diacetylene‐Based Mixed‐Linker MOF: Revealing the Existence of Two Low‐Temperature Phase Transitions and the Presence of Colossal Positive and Giant Negative Thermal Expansions

Co (II) and Cd (II) complexes with imidazole‐2‐carboxaldehyde groups: spectroscopic, antibacterial, Hirshfeld surfaces analyses, and TD/DFT calculations

A Novel 3D Metal Coordination Polymer Based on Tetranuclear Zinc Cluster Building Blocks: Syntheses, Structures and Photoluminescent Property

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