A New Pt(II) Complex with Anionic s-Triazine Based NNO-Donor Ligand: Synthesis, X-ray Structure, Hirshfeld Analysis and DFT Studies

Altowyan, Mezna Saleh; Soliman, Saied M.; Lasri, Jamal; Eltayeb, Naser Eltaher; El‐Faham, Ayman; Barakat, Assem

doi:10.3390/molecules27051628

Cited by 6 publications

(2 citation statements)

References 31 publications

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“…The Hirshfeld analysis can also be displayed as 2D fingerprints of the different types of contacts that occur in a crystalline system. The 2D fingerprints are shown in Figure 3c-j as histograms in terms of the d e and d i functions that denote a fraction of colored points on the surface, where the specific close contacts and the distant ones are represented by the red and blue areas, respectively [48].…”

Section: Study Of Intermolecular Interactions Via Hirshfeld Surfacesmentioning

confidence: 99%

Assessing the Novel Mixed Tutton Salts K2Mn0.03Ni0.97(SO4)2(H2O)6 and K2Mn0.18Cu0.82(SO4)2(H2O)6 for Thermochemical Heat Storage Applications: An Experimental–Theoretical Study

de Oliveira Neto,

Viana,

Lima

et al. 2023

Molecules

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In this paper, novel mixed Tutton salts with the chemical formulas K2Mn0.03Ni0.97(SO4)2(H2O)6 and K2Mn0.18Cu0.82(SO4)2(H2O)6 were synthesized and studied as compounds for thermochemical heat storage potential. The crystallographic structures of single crystals were determined by X-ray diffraction. Additionally, a comprehensive computational study, based on density functional theory (DFT) calculations and Hirshfeld surface analysis, was performed to calculate structural, electronic, and thermodynamic properties of the coordination complexes [MII(H2O)6]2+ (MII = Mn, Ni, and Cu), as well as to investigate intermolecular interactions and voids in the framework. The axial compressions relative to octahedral coordination geometry observed in the crystal structures were correlated and elucidated using DFT investigations regarding Jahn–Teller effects arising from complexes with different spin multiplicities. The spatial distributions of the frontier molecular orbital and spin densities, as well as energy gaps, provided further insights into the stability of these complexes. Thermogravimetry, differential thermal analysis, and differential scanning calorimetry techniques were also applied to identify the thermal stability and physicochemical properties of the mixed crystals. Values of dehydration enthalpy and storage energy density per volume were also estimated. The two mixed sulfate hydrates reported here have low dehydration temperatures and high energy densities. Both have promising thermal properties for residential heat storage systems, superior to the Tutton salts previously reported.

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Section: Study Of Intermolecular Interactions Via Hirshfeld Surfacesmentioning

confidence: 99%

Assessing the Novel Mixed Tutton Salts K2Mn0.03Ni0.97(SO4)2(H2O)6 and K2Mn0.18Cu0.82(SO4)2(H2O)6 for Thermochemical Heat Storage Applications: An Experimental–Theoretical Study

de Oliveira Neto,

Viana,

Lima

et al. 2023

Molecules

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“…In this regard, the design of new s-triazine-based ligands for the construction of new coordination compounds is still an attractive task for researchers. Based on the findings mentioned above and in continuation of our interest in this field [41,42], our aim is to synthesize a new Pd(II) complex based on an s-triazine hydrazono-type ligand. Its X-ray structure, combined with Hirshfeld surface analysis, AIM, and NBO studies, was used to analyze the molecular structures of the new Pd(II) complex.…”

Section: Introductionmentioning

confidence: 99%

Cytotoxicity and Apoptosis-Induction in MCF-7 Cells for New Pd(II) Complex Based on s-Triazine Ligand: Synthesis, Single Crystal X-ray Diffraction Analysis and Structural Investigations

Alayyaf,

Barakat,

Al-Majid

et al. 2023

Crystals

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The synthesis and X-ray structure analysis of the new [PdLCl2]*0.5 CH2Cl2 complex where L is hydrazono-s-triazine di-morpholine derivative, were presented. In the neutral inner sphere of this complex, the organic ligand L is acting as a NN-bidentate chelate via the pyridine and hydrazone N-atoms. The coordination configuration of the Pd(II) is completed by two chloride ions at cis-positions. The tetra-coordinated Pd(II) showed a distorted square planar geometry. The outer sphere comprised half methylene chloride molecule per [PdLCl2] as crystal solvent. The crystal stability is dominated by a number of weak C-H…N, C-H…Cl, and C-H…O non-covalent interactions. Based on Hirshfeld analysis, the H…H, N…H, H…Cl, O…H, Pd…C, and Cl…C intermolecular interactions contributed by 45.2, 9.3, 21.5, 5.8, 2.3, and 3.4%, respectively. DFT studies revealed closed shell characters for the Pd-N and Pd-Cl coordinate bonds. The net charge of Pd is also predicted to be 0.311 e and the amount of electron density transferred from the ligand groups is 1.689 e. The Pd(II) complex exhibited potent cytotoxic activity against MCF-7, HepG2, and A549 cells with IC50 values of 1.18, 4.74, and 5.22 μg/mL, compared to cisplatin with IC50 values of 4.1, 9.7, and 12.3 μg/mL, respectively. Additionally, it exhibited poor cytotoxicity against WISH cells with much higher IC50 values (IC50 = 37.2 μg/mL). Investigating apoptosis-induction, the Pd(II) complex induced apoptotic cell death by an 11-fold change in MCF-7 cells arresting the cell phase at the G0–G1 phase. Accordingly, Pd(II) complex can be developed as a promising anti-breast cancer agent.

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Synthesis and X‐Ray Structural Analyses Combined Anticancer Efficacy and Molecular Docking for N‐Aryl‐(2‐pyridyl)aldimines

Lasri,

Eltayeb,

Soliman

et al. 2024

ChemistrySelect

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The reaction of 2‐amino‐4,6‐dimethylpyridine with 4‐cyanobenzaldehyde, salicylaldehyde or 2‐hydroxy‐1‐naphthaldehyde furnished the corresponding N‐aryl‐(2‐pyridyl)aldimines in very good yields. The synthetised Schiff bases were characterized by FT‐IR, 1H, 13C, DEPT‐135 and [1H,13C]‐HSQC NMR spectroscopy, HRMS and elemental analyses. Additionally, the structure of 2‐((E)‐(4,6‐dimethylpyridin‐2‐ylimino)methyl)phenol was unambiguously determined by single crystal X‐ray diffraction analysis. Hirshfeld analysis of molecular packing was performed. The most common intermolecular interaction is the hydrogen‐hydrogen (56.8 %) contacts while the most significant interactions are the O…H (6.5 %) and C…C (4.2 %) contacts. DFT calculated geometric parameters and NMR chemical shifts are well correlated with the experimental data. This compound has a net dipole moment of 2.4261 Debye. The MCF‐7 growth was suppressed by N‐aryl‐(2‐pyridyl)aldimines more than that for T47D cell line. The IC50 values of 4‐((E)‐(4,6‐dimethylpyridin‐2‐ylimino)methyl)benzonitrile against MCF‐7 and T47D cell lines were the lowest and it is considered the most promising candidate as anticancer agent. Furthermore, this study conducted a molecular docking of benzonitrile‐based Schiff base onto DNA duplex to explore a potential molecular mechanism for the robust anticancer activities of this Schiff base adduct. The molecular docking results indicate that benzonitrile‐based Schiff base exhibits characteristics of a potential DNA minor groove binder.

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A New Pt(II) Complex with Anionic s-Triazine Based NNO-Donor Ligand: Synthesis, X-ray Structure, Hirshfeld Analysis and DFT Studies

Cited by 6 publications

References 31 publications

Assessing the Novel Mixed Tutton Salts K2Mn0.03Ni0.97(SO4)2(H2O)6 and K2Mn0.18Cu0.82(SO4)2(H2O)6 for Thermochemical Heat Storage Applications: An Experimental–Theoretical Study

Assessing the Novel Mixed Tutton Salts K2Mn0.03Ni0.97(SO4)2(H2O)6 and K2Mn0.18Cu0.82(SO4)2(H2O)6 for Thermochemical Heat Storage Applications: An Experimental–Theoretical Study

Cytotoxicity and Apoptosis-Induction in MCF-7 Cells for New Pd(II) Complex Based on s-Triazine Ligand: Synthesis, Single Crystal X-ray Diffraction Analysis and Structural Investigations

Synthesis and X‐Ray Structural Analyses Combined Anticancer Efficacy and Molecular Docking for N‐Aryl‐(2‐pyridyl)aldimines

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