Synthesis, structures and Hirshfeld surface analysis of Ni(II) and Co(III) complexes with N2O donor Schiff base ligand

Munshi, Sadeka J.; Guin, Mridula; Kundu, Suman; Kumar, Sujit Baran

doi:10.1016/j.jics.2021.100080

Cited by 11 publications

(2 citation statements)

References 26 publications

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“…It illustrates the relative contribution (in percentage) of the major intermolecular contacts associated with it. The 2D fingerprint plots complement the Hirshfeld surface by providing quantitative information on the nature and type of intermolecular contacts [42][43][44][45][46][47]. The most important interaction is H-H, which contributes 48.3% to the overall crystal packing.…”

Section: Hirshfeld Surface Analysismentioning

confidence: 99%

Synthesis, computational studies, and Hirshfeld surface analysis of 2H-chromen-2-one and imine derivatives

et al. 2023

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Some 2H-chromen-2-one and imine derivatives have been synthesized through a one-pot condensation of aldehydes, diethyl malonate, and amine compounds. The compounds obtained have been characterized using FTIR, NMR, GC-MS, and elemental analysis. The single-crystal X-ray structure of 3-[piperidine-1-carbonyl]-2H-chromen-2-one (2) has been presented. Compound 2, recrystallized in the monoclinic space C2/c (no. 15), a = 16.654(15) Å, b = 8.789(7) Å, c = 18.460(18) Å, β = 102.89(5)°, V = 2634(4) Å3, Z = 8, T = 296(2) K, μ(MoKα) = 0.091 mm-1, Dcalc = 1.298 g/cm3, 17626 reflections measured (4.528° ≤ 2Θ ≤ 57.446°), 3321 unique (Rint = 0.0313, Rsigma = 0.0257) which were used in all calculations. The final R1 was 0.0441 (I > 2σ(I)) and wR2 was 0.1329 (all data). The experimental bond lengths, bond angles, and other topological properties of compound 2 were compared with the DFT calculated results, the comparison showed good agreement with each other with varying level deviations. The energy levels of HOMO and LUMO, as well as the global chemical reactivity descriptors of representative compound 2, have been presented. A discussion of the Hirshfeld surface analysis of compound 2 has been carried out to provide insight into its structural properties.

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Section: Hirshfeld Surface Analysismentioning

confidence: 99%

Synthesis, computational studies, and Hirshfeld surface analysis of 2H-chromen-2-one and imine derivatives

et al. 2023

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“…presence of CÀ H⋅⋅⋅π interactions. [26,27] Appearance of red triangles as a concave region on the surface of shape index is indication of the presence of π-stacking interactions. The convex region in the shape index map is shown by blue triangles which denotes the atoms of the molecule in aromatic ring.…”

Section: Chemistryselectmentioning

confidence: 99%

DFT Investigation, Hirshfield Analysis and Molecular Docking of Cu(II) Complex of O‐Vanillin Based Ligand

Kathait

Jain

et al. 2022

ChemistrySelect

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In this work, electronic structure and intermolecular interaction of a literature reported, biologically active Cu(II) complex comprising of a Schiff base ligand containing o-vanillin and 2aminothiazole moieties is presented. Hirshfeld surface analysis is performed to comprehend the close contacts between two neighbouring molecules. The geometry of the complex is optimized using Density Functional Theory. Further, HOMO and LUMO energies, chemical reactivity parameters and molecular electrostatic potential (MEP) are investigated. The interaction energy calculation from Hirshfeld surface analysis indicates that the complex is stabilized by dispersion energy which is major contributing factor in stabilizing the complex. The intermolecu-lar interaction in the complex having 57 % contribution from HÀ H interaction. To investigate the anticancer potential of the complex, binding studies with Epidermal Growth Factor Receptor(EGFR) and Tyrosine Kinase (TRK) receptor was performed by molecular docking analysis. Complex has shown good free energy of binding against both the target molecules which is À 11.71&À 10.56 Kcal/mol respectively along with significant inhibition constant. The mode of interaction is predominantly hydrogen bonding, hydrophobic interactions along with a few salt bridges. These results predict excellent anticancer potential of this category of metal complexes.

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Unraveling Strong Supramolecular Assembly of a Novel Pyrene Based Hg(II)‐complex: Insights from Hirshfeld Surface, FMO and Molecular Electrostatic Potential (MEP) Analyses

Halder,

Sikdar,

Afzal

et al. 2024

Zeitschrift anorg allge chemie

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A rare pyrene‐based coordination compound of Hg(II) [Hg(L) 2 ] ( 1 ) (where, HL = 2‐((Pyren‐1‐ylmethylene)amino)benzenethiol) was synthesized and characterized by single crystal X‐ Ray diffraction (SC‐XRD) analysis. Crystallographic analysis revealed that complex 1 has seesaw geometry with HL coordinated as a bidentate ligand to a metal ion. The role of weak forces like π∙∙∙π and CH∙∙∙π interactions in influencing the self‐assembly process appears to be of importance. The electronic structure of the complex was predicted using DFT calculations with mixed basis set. DFT calculated structural parameters are in good agreement with the experimentally obtained parameters from XRD. Molecular reactivity and stability of the complex has been assessed through frontier molecular orbital analysis. Evaluation of molecular electrostatic potential (MEP) displaying the electrophilic and nucleophilic reactivity sites. The Hirshfeld surface analysis clearly indicates CH∙∙∙π interaction and π∙∙∙π stacking interactions are responsible to extend the supramolecular network of the complex. Analysis of the finger print plots suggest that H∙∙∙H and H∙∙∙C contacts are major interaction for stabilizing the molecular crystal.

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Synthesis, structures and Hirshfeld surface analysis of Ni(II) and Co(III) complexes with N2O donor Schiff base ligand

Cited by 11 publications

References 26 publications

Synthesis, computational studies, and Hirshfeld surface analysis of 2H-chromen-2-one and imine derivatives

Synthesis, computational studies, and Hirshfeld surface analysis of 2H-chromen-2-one and imine derivatives

DFT Investigation, Hirshfield Analysis and Molecular Docking of Cu(II) Complex of O‐Vanillin Based Ligand

Unraveling Strong Supramolecular Assembly of a Novel Pyrene Based Hg(II)‐complex: Insights from Hirshfeld Surface, FMO and Molecular Electrostatic Potential (MEP) Analyses

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