Quantifying conventional C–H⋯π(aryl) and unconventional C–H⋯π(chelate) interactions in dinuclear Cu(<scp>ii</scp>) complexes: experimental observations, Hirshfeld surface and theoretical DFT study

Maity, Tithi; Mandal, Haridas; Bauzá, Antonio; Samanta, Bidhan Chandra; Seth, Saikat Kumar

doi:10.1039/c8nj00747k

Cited by 87 publications

(19 citation statements)

References 70 publications

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“…Recent investigations have suggested that these types of interactions are responsible in the stabilisation of inorganic and hybrid metal-organic compounds. [26][27][28][29] In this work we have demonstrated the relevance of C-H?p(CR) in the crystal packing of the [Cu(DZP) 2 ]Á2H 2 O metal complex.…”

Section: Introductionmentioning

confidence: 70%

“…Recently, numerous investigations reported evidence of C-H?p and p-stacking interactions with the p-cloud of a six-membered chelate ring due to the planarity and delocalisation of the p-system. [27][28][29] Also, there are intermolecular C-H?p interactions (C11-H11A?Cg2 ¼ 3.875 Å ), where Cg2 is the ring centroid defined by atoms C1-C6 (see Fig. S6, Supplementary Material).…”

Section: The [Cu(dzp) 2 ] Crystal Structure Is Further Stabilised By mentioning

confidence: 99%

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Synthesis, Structure, and Biological Assays of Novel Trifluoromethyldiazepine–Metal Complexes

et al. 2020

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A new series of CuII, NiII, CoII, and MnIII complexes have been synthesised from the (6Z)-6-(7-trifluoromethyl-1,2,3,4-tetrahydro-5H-1,4-diazepin-5-ylidene)cyclohexa-2,4-dien-1-one (HDZP) ligand. These complexes were characterised by elemental, spectroscopic (IR and UV-vis), and thermal analysis. The crystal structure of Cu-DZP was solved by X-ray diffraction methods. The complex crystallises in the monoclinic P21/c space group, with two molecules per unit cell. The crystal lattice is stabilised by different intra and intermolecular interactions. Hirshfeld surface analysis was employed to obtain additional information about interactions that are responsible for the crystal packing. Quantitative examination of the fingerprint plots indicated the dominant contribution of H⋯H and H⋯X (X=O, F) interactions in the crystal packing. In addition, C–H⋯chelate ring (CR) and C–H⋯π interactions are described in detail and evaluated using DFT calculations. The antibacterial properties and the mechanism of inhibition of the main bacterial resistant mechanism, the biofilm, of the metal complexes and free ligand were investigated. [Mn(DZP)3]·2H2O was the most active complex against the Pseudomonas aeruginosa biofilm formation with an inhibition of 40%. However, none of the complexes inhibit more than 25% of the Gram negative bacteria microbial development. The most meaningful result was the bactericidal effect of [Co(DZP)2(H2O)2]·2H2O against the Gram positive bacteria, Staphylococcus aureus, which inhibits the bacterial development and significantly reduces the biofilm formation at low concentration.

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Section: Introductionmentioning

confidence: 70%

Section: The [Cu(dzp) 2 ] Crystal Structure Is Further Stabilised By mentioning

confidence: 99%

Synthesis, Structure, and Biological Assays of Novel Trifluoromethyldiazepine–Metal Complexes

et al. 2020

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“…Where, d e and d i are the distances from the point to the nearest nucleus external and internal to the surface respectively; r i vdw and r e vdw are the internal and external van der Walls (vdW) radii of the two atoms to the surface respectively. The 2D fingerprint plot displays the summary of available contacts in the crystal [42][43][44][45][46] that are generated by binning (d e , d i ) pairs in the interval of 0.01 Å. The 2D histogram was produced as a function of the fraction of surface points in that bin (essentially a pixel) that varies from few points to many points i.e., from blue through green to red.…”

Section: Hirshfeld Surface Analysismentioning

confidence: 99%

Supramolecular Assemblies in Pb(II) Complexes with Hydrazido-Based Ligands

et al. 2019

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Herein, we describe the synthesis and single crystal X-ray diffraction characterization of several Pb(II) complexes using Schiff base hydrazido-based ligands and different counterions (NO3−, I– and ClO4). In the three complexes reported in this work, the lead(II) metal exhibits a high coordination number (n > 8) and thus it is apparently not involved in tetrel bonding interactions. Moreover, the aromatic ligands participate in noncovalent interactions that play an important role in the formation of several supramolecular assemblies in the solid state of the three Pb(II) complexes. These assemblies have been analyzed by means of Hirshfeld surface analysis and DFT calculations.

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“…Non-covalent interactions such as hydrogen bonds, halogen bonds, CH •••π and π•••π interactions play important roles in chemical, catalytic, photochemical, crystal engineering, and supramolecular processes (1)(2)(3)(4). Particularly, hydrogen bonding interactions such as the O⋯H and N ... H interactions lead to an increase in the stability of crystal packaging (5). Van der Waals interactions also play a key role in the formation of the supramolecular structures.…”

Section: Introductionmentioning

confidence: 99%

Hirshfeld Surface Analysis and Interactions Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes

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et al. 2021

Journal of the Turkish Chemical Society Section A: Chemistry

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Hirshfeld surface analysis, a suitable tool for investigating intermolecular interactions, has been widely used in crystallography in recent years. A breakdown of related fingerprint graphics is presented as a color chart, allowing a quantitative analysis of intermolecular interaction types. In this study, the intermolecular interactions of diaqua-bis(4-cyanobenzoato-κO)bis(nicotinamide-κN 1 )cobalt(II) (I), diaquabis(4-cyanobenzoato-κO)bis(nicotinamide-κN 1 )copper(II) (II), diaquabis(4-cyanobenzoato-κO)bis(nicotinamide-κN 1 )nickel(II) (III), triaqua(4-cyanobenzoato-κ 2 O,O')(nicotinamide-κN)zinc(II) 4cyanobenzoate (IV), diaquabis(4-cyanobenzoato-κO)bis(N,N'-diethylnicotinamide-κN)cadmium(II) (V), diaquabis(4-cyanobenzoato-κO)bis(N,N'-diethylnicotinamide-κN)zinc(II) (VI) and catena-poly [[aquabis(4cyanobenzoato-κO)copper(II)]-μ-N,N'-diethylnicotinamide-κ 2 N 1 :O] (VII) complexes, crystal structures were previously determined and investigated by using Hirshfeld surface analysis via CrystalExplorer Program Version 17.5. In addition, the intermolecular interaction energies of the complexes were calculated using CE-HF/3-21G and CE-B3LYP/6-31G (d,p) energy models that involved in CrystalExplorer (CE) software. Related to the obtained Hirshfeld surface analysis results,

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Quantifying conventional C–H⋯π(aryl) and unconventional C–H⋯π(chelate) interactions in dinuclear Cu(ii) complexes: experimental observations, Hirshfeld surface and theoretical DFT study

Abstract: Conventional C–H⋯π(aryl) and unconventional C–H⋯π(chelate) interactions are explored in detail.

Cited by 87 publications

References 70 publications

Synthesis, Structure, and Biological Assays of Novel Trifluoromethyldiazepine–Metal Complexes

Synthesis, Structure, and Biological Assays of Novel Trifluoromethyldiazepine–Metal Complexes

Supramolecular Assemblies in Pb(II) Complexes with Hydrazido-Based Ligands

Hirshfeld Surface Analysis and Interactions Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes

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