DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties

Asif, Areeba; Maqsood, Nimra; Elqahtani, Zainab Mufarreh; Ayub, Khurshid; Ans, Muhammad; Iqbal, Javed; Al-Buriahi, M.S.; Alomairy, Sultan; Alrowaili, Z.A.

doi:10.1016/j.comptc.2022.113767

Cited by 32 publications

(7 citation statements)

References 42 publications

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“…The doped fullerene surface has been optimized to find the minimum energy configurations. 32 DFT has been employed in optimization using meta-GGA functional exchange (M06-2x) assigning the Gen/def2svp/LanL2DZ basis set level of theory. Initial structural equilibration was carried out using the def2svp basic set on Cluster.…”

Section: Resultsmentioning

confidence: 99%

“…Stable adsorption configuration was ascertained between the interactions of the thiourea molecule and metal-doped fullerene. The doped fullerene surface has been optimized to find the minimum energy configurations . DFT has been employed in optimization using meta-GGA functional exchange (M06-2x) assigning the Gen/def2svp/LanL2DZ basis set level of theory.…”

Section: Resultsmentioning

confidence: 99%

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Probing the Reactions of Thiourea (CH₄N₂S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C₅₉X)

et al. 2022

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Upon various investigations conducted in search for a nanosensor material with the best sensing performance, the need to explore these materials cannot be overemphasized as materials associated with best sensing attributes are of vast interest to researchers. Hence, there is a need to investigate the adsorption performances of various metal-doped fullerene surfaces: C 59 Au, C 59 Hf, C 59 Hg, C 59 Ir, C 59 Os, C 59 Pt, C 59 Re, and C 59 W on thiourea [SC(NH 2 ) 2 ] molecule using first-principles density functional theory computation. Comparative adsorption study has been carried out on various adsorption models of four functionals, M06-2X, M062X-D3, PBE0-D3, and ωB97XD, and two double-hybrid (DH) functionals, DSDPBEP86 and PBE0DH, as reference at Gen/def2svp/LanL2DZ. The visual study of weak interactions such as quantum theory of atoms in molecule analysis and noncovalent interaction analysis has been invoked to ascertain these results, and hence we arrived at a conclusive scientific report. In all cases, the weak adsorption observed is best described as physisorption phenomena, and CH 4 N 2 S@C 59 Pt complex exhibits better sensing attributes than its studied counterparts in the interactions between thiourea molecule and transition metal-doped fullerene surfaces. Also, in the comparative adsorption study, DH density functionals show better performance in estimating the adsorption energies due to their reduced mean absolute deviation (MAD) and root-mean-square deviation (RMSD) values of (MAD = 1.0305, RMSD = 1.6277) and (MAD = 0.9965, RMSD = 1.6101) in DSDPBEP86 and PBE0DH, respectively.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Probing the Reactions of Thiourea (CH₄N₂S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C₅₉X)

et al. 2022

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“…High-level quantum chemical calculations can accurately predict the reactivity, stability, and electronic properties of these molecules, providing valuable insights to guide synthetic chemists. [15][16][17] The design and theoretical assessment of new classes of organic Brønsted acids incorporating pyrrole and cyclopentadiene scaffolds, leading to highly acidic compounds with enhanced stability and potential applications in various fields, is of significant importance in advancing catalysis and chemical research. [18] Molecular dynamics simulations and docking studies have also been instrumental in predicting and rationalizing the binding modes and affinities of pyrrole-based ligands in drug discovery.…”

Section: Introductionmentioning

confidence: 99%

Green Synthesis of Pyrrole Derivatives Catalyzed by Molecular Sieves: DFT, ADMT, and Molecular Docking Investigations

Serdaroğlu,

Uludağ,

Üstün

2024

ChemistrySelect

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A new synthetic methodology for the preparation by a different alternative method of five aryl pyrrole derivatives is produced from the corresponding ketoximes, giving diverse five‐membered N‐heterocycles in satisfactory yields. For the first time in literature, the synthetic catalyst molecular sieves were described. The simplicity and high response yield of this procedure are its standout qualities. Additionally, spectroscopic techniques (FT‐IR, 1H NMR, 13C NMR, elemental analysis) were used to confirm the structures of all synthesized compounds. FT‐IR and NMR computations with B3LYP/6‐311G** level by utilizing the G09 W package were performed to compare with observed data and evaluate the structural confirmation of novel pyrrole derivatives. Then, the lipophilic characterization and water solubility were computed to enlighten the physicochemical attitude. The ADMT properties were calculated to elucidate the possible bioavailability tendencies of the compounds and the adverse behaviour in terms of both medicinal and environmental. FMO analyses were also conducted to indicate/show the reactivity tendencies and possible regions. The molecular docking analyses of the optimized molecules were performed against Bovine Serum Albumin and Leukemia Inhibitory Factor. In conclusion, this study underscores the crucial role of green chemistry principles in developing novel synthetic methodologies, using environmentally benign catalysts like zeolite 3 Å.

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“…70,71 Additionally, they have also been utilized in the fabrication of stimuli-responsive materials, exhibiting enhanced non-linear optical/electronic properties, as revealed by theoretical and experimental studies. 72,73 Recently, C4P has made its entry into the formation of host-guest complexes with thallium salts such as thallium fluoride (TlF) in the solid state as well as in the solution and gaseous phase. The resultant ion-pair complexes of C4P with thallium salts promote the self-assembly and construction of fibrous supramolecular aggregates of higher order.…”

Section: Introductionmentioning

confidence: 99%

Recent developments in calix[4]pyrrole (C4P)-based supramolecular functional systems

Rather

Ali

2022

Org. Chem. Front.

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DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties

Cited by 32 publications

References 42 publications

Probing the Reactions of Thiourea (CH₄N₂S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C₅₉X)

Probing the Reactions of Thiourea (CH₄N₂S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C₅₉X)

Green Synthesis of Pyrrole Derivatives Catalyzed by Molecular Sieves: DFT, ADMT, and Molecular Docking Investigations

Recent developments in calix[4]pyrrole (C4P)-based supramolecular functional systems

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DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties

Cited by 32 publications

References 42 publications

Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)

Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)

Green Synthesis of Pyrrole Derivatives Catalyzed by Molecular Sieves: DFT, ADMT, and Molecular Docking Investigations

Recent developments in calix[4]pyrrole (C4P)-based supramolecular functional systems

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Probing the Reactions of Thiourea (CH₄N₂S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C₅₉X)

Probing the Reactions of Thiourea (CH₄N₂S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C₅₉X)