Supramolecular architectures in luminescent Zn(II) and Cd(II) complexes containing imidazole derivatives: Crystal structures, vibrational and thermal properties, Hirshfeld surface analysis and electrostatic potentials

Santo, Alfredo Alejandro Di; Echeverría, Gustavo A.; Piro, Oscar E.; Pérez, Hiram; Altabef, A. Ben; Gil, Diego M.

doi:10.1016/j.molstruc.2017.01.028

Cited by 27 publications

(14 citation statements)

References 65 publications

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“…Owing to atomic charges affect a lot of characteristic such as dipole moment, molecular polarizability, electronic structure, and acidity-basicity behavior of complexes, F I G U R E 1 1 Optimized molecular structures of complex 1 (left), and complex 2 (right) charge distribution has crucial roles in the application of quantum chemical calculations to molecular system. [63] Figure 13a,c exhibited the atomic charges distribution in complexes 1 and 2. In this regard, the Mulliken atomic charges were calculated at the theoretical level of B3LYP/6-31 + G**.…”

Section: Charge Distribution and Electrostatic Potentialmentioning

confidence: 99%

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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Section: Charge Distribution and Electrostatic Potentialmentioning

confidence: 99%

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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“…This behavior can be explained by considering that CdCl2 melts at 568 °C and then the compound vaporizes. (Di Santo et al, 2017).…”

Section: Thermal Analysismentioning

confidence: 99%

“…Vim is a unidentate simple heterocyclic ligand and forms complexes with metal ions through its tertiary nitrogen atom (Vijesh et al, 2013). Although there are numerous transition metal complexes with imidazole and its derivatives in the literature (Jian et al, 2002;Wu et al, 2013;Taş et al, 2014;Di Santo et al, 2017), the number of transition metal complexes with vim ligand have been limited (Baran and Linert, 1999;Pang et al, 2007;Yolcu et al, 2016;. In the early studies, cadmium complexes with vim ligand were described in literature Yilmaz et al, 2018).…”

Section: Introductionmentioning

confidence: 99%

Cadmium(II) Chloride Complex Containing 1-Vinylimidazole Ligand: Structural, Spectroscopic and Thermal Properties

Yolcu

2020

Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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In this work dichlorotetrakis(1-vinylimidazole)cadmium(II), [CdCl2(vim)4] complex was synthesized using 1vinylimidazole (vim) ligand and CdCl2. The structure of the complex was characterized by FT-IR spectroscopy, thermal analysis (TG, DTG, DTA) and X-ray single crystal studies. In the FT-IR spectrum of the complex, the characteristic peaks (C−H stretch, C=C and C=N vibration bands) of vim were observed. X-ray crystallographic data of the titled complex revealed that vim ligand coordinated to the metal atom via the heterocyclic ring nitrogen atom. The coordination geometry of the Cd(II) central atom is elongated octahedral. Compound crystallized in P21/n space group, and the mononuclear units were weakly linked to each other by C-H⋯Cl hydrogen bonds. It was determined by thermal analysis data that the complex degraded in four steps and total mass loss was 99%.

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“…The design and construction of metal-organic coordination complexes have attracted extensive interest in the metallosupramolecular chemistry and materials science fields in recent years, owing to their potential applications in various areas (Di Santo et al, 2017;Soltanian Fard et al, 2017;Huang et al, 2016), such as catalysis (Maity et al, 2016), ion exchange (Liao et al, 2016), sensing (Banerjee et al, 2015), drug delivery (Liu et al, 2016), molecular magnetism (Zhai et al, 2017;Liu, Sun et al, 2015) and fluorescence (Liu et al, 2016;Zhai et al, 2017. Researchers have made remarkable progress in the optimization of the strategy of self-assembly of coordination complexes (He et al, 2015;Chen et al, 2015;Huang et al, 2015).…”

Section: Introductionmentioning

confidence: 99%

Two zinc(II) coordination complexes based on an asymmetric multidentate ligand: syntheses, structures, selective fluorescence sensing of iron(III) ions and thermal analyses

Liu

Zhang

et al. 2018

Acta Crystallogr C

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The rational selection of ligands is vitally important in the construction of coordination complexes. Two novel Zn complexes, namely bis(acetato-κO)bis[1-(1H-benzotriazol-1-ylmethyl)-2-propyl-1H-imidazole-κN]zinc(II) monohydrate, [Zn(CHN)(CHO)]·HO, (1), and bis(azido-κN)bis[1-(1H-benzotriazol-1-ylmethyl)-2-propyl-1H-imidazole-κN]zinc(II), [Zn(CHN)(N)], (2), constructed from the asymmetric multidentate imidazole ligand, have been synthesized under mild conditions and characterized by elemental analyses, IR spectroscopy and single-crystal X-ray diffraction analysis. Both complexes exhibit a three-dimensional supramolecular network directed by different intermolecular interactions between discrete mononuclear units. The complexes were also investigated by fluorescence and thermal analyses. The experimental results show that (1) is a promising fluorescence sensor for detecting Fe ions and (2) is effective as an accelerator of the thermal decomposition of ammonium perchlorate.

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Supramolecular architectures in luminescent Zn(II) and Cd(II) complexes containing imidazole derivatives: Crystal structures, vibrational and thermal properties, Hirshfeld surface analysis and electrostatic potentials

Cited by 27 publications

References 65 publications

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

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

Cadmium(II) Chloride Complex Containing 1-Vinylimidazole Ligand: Structural, Spectroscopic and Thermal Properties

Two zinc(II) coordination complexes based on an asymmetric multidentate ligand: syntheses, structures, selective fluorescence sensing of iron(III) ions and thermal analyses

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