Remarkable nonlinear optical response of Mn@C20 (M = Na &amp; K and n = 1–6); a DFT outcome

Kosar, Naveen; Tahir, Hira; Ayub, Khurshid; Gilani, Mazhar Amjad; Imran, Muhammad; Mahmood, Tariq

doi:10.1016/j.mssp.2021.106269

Cited by 26 publications

(15 citation statements)

References 56 publications

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“…The top and side view of the optimized structure of H 6 -N 3 -belt[6]arene with the important bond distances mentioned are given in Figure 1 . The average bond distance of the edge C—C bond length is 1.41 Å, whereas the C—C bond length of the C—C bonds present at the center of fused rings is extended slightly to 1.45 Å, which is consistent with the reported bond distances [ 72 ]. Moreover, 1.35 Å of bond length is observed for all C—N bonds (see Figure 1 ).…”

Section: Resultssupporting

confidence: 87%

Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts

et al. 2023

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Zigzag molecular nanobelts have recently captured the interest of scientists because of their appealing aesthetic structures, intriguing chemical reactivities, and tantalizing features. In the current study, first-row transition metals supported on an H6-N3-belt[6]arene nanobelt are investigated for the electrocatalytic properties of these complexes for the hydrogen dissociation reaction (HDR). The interaction of the doped transition metal atom with the nanobelt is evaluated through interaction energy analysis, which reveals the significant thermodynamic stability of TM-doped nanobelt complexes. Electronic properties such as frontier molecular orbitals and natural bond orbitals analyses are also computed, to estimate the electronic perturbation upon doping. The highest reduction in the HOMO–LUMO energy gap compared to the bare nanobelt is seen in the case of the Zn@NB catalyst (4.76 eV). Furthermore, for the HDR reaction, the Sc@NB catalyst displays the best catalytic activity among the studied catalysts, with a hydrogen dissociation barrier of 0.13 eV, whereas the second-best catalytic activity is observed for the Zn@NB catalyst (0.36 eV). It is further found that multiple active sites, i.e., the presence of the metal atom and nitrogen atom moiety, help to facilitate the dissociation of the hydrogen molecule. These key findings of this study enhance the understanding of the relative stability, electronic features, and catalytic bindings of various TM@NB catalysts.

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Section: Resultssupporting

confidence: 87%

Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts

et al. 2023

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“…B3LYP is well known for the investigation of structural and electronic properties of organic compounds. [18] Optimization is confirmed by vibrational analysis at the same level of theory (no imaginary frequency is observed). Frontier molecular orbitals (FMOs) and molecular electrostatic potential is analysed at similar level of theory.…”

Section: Computational Methodologysupporting

confidence: 57%

Schiff Bases Derived from 2‐Amino‐6‐methylbenzothiazole, 2‐Amino‐5‐chloropyridine and 4‐Chlorobenzaldehyde: Structure, Computational Studies and Evaluation of Biological Activity

et al. 2022

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Molecular structure of (E)‐N‐(4‐chlorobenzylidene)‐6‐methylbenzo[d]thiazol‐2‐amine, (E)‐N‐(4‐chlorobenzylidene)‐5‐chloropyridin‐2‐amine was determined in solution and solid states by various techniques such as UV/Vis, FT‐IR, NMR spectroscopy, HRMS and X‐ray diffraction. Both the Schiff base compounds crystallize as monoclinic system with identical space group P21/c. Supramolecular interactions observed in X‐ray structure are validated via density functional theory (DFT) calculations. Further, the reactivities of both compounds (ligands) are analysed with the help of frontier molecular orbitals (FMOs) analysis. They were treated with Cu and Ag salts to obtain corresponding coordination complexes. Both the ligands contain three possible coordination sites namely, endocyclic nitrogen, sulfur and the imine nitrogen. Among these nucleophilic centres, imine nitrogen is more basic and readily coordinates with Cu and Ag metals. The compounds were tested for their fluorescence properties and all the compounds were found to be fluorescence active. The Schiff base ligands and their complexes were also tested for preliminary biological activities such as antibacterial, antioxidant and enzyme inhibition. Molecular docking studies were implemented to compare and validate the enzyme inhibition potentials of ligands. Moderate activities were observed for all compounds. The activities of ligands enhanced by complexation with Cu(II) and Ag(I) metals ions.

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“…Frontier molecular orbital analysis and geometries of sensors 1 and 2 and sensor–I – complexes were optimized at the B3LYP/6-31G (d) level of theory. 63 The HOMO–LUMO surfaces of sensors 1 and 2 are depicted in Figures 5 and S17 . It is distinctly explained that in the HOMO level, electronic density was dispersed over the whole sensor molecule, and in the LUMO energy level, the electron density was only limited to the fluorenone core of a sensor.…”

Section: Resultsmentioning

confidence: 99%

“…The DFT calculations were performed using Gaussian 09 software to support these assumptions. Frontier molecular orbital analysis and geometries of sensors 1 and 2 and sensor–I – complexes were optimized at the B3LYP/6-31G (d) level of theory . The HOMO–LUMO surfaces of sensors 1 and 2 are depicted in Figures and S17.…”

Section: Resultsmentioning

confidence: 99%

Fluorenone-Based Fluorescent and Colorimetric Sensors for Selective Detection of I^–Ions: Applications in HeLa Cell Imaging and Logic Gate

et al. 2022

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Fluorenone-based fluorescent and colorimetric sensors 1 and 2 have been developed that displayed selective detection of iodide ions in the presence of interferences. Sensors displayed the fluorescence emission enhancement response toward I – with detection limits of 8.0 and 11.0 nM, respectively, which is accomplished through inhibition of intramolecular charge transfer and C=N isomerization. Excellent sensitivity and unique fluorescence enhancement response of sensors toward I – make them superior because most of the previously reported iodide sensors are based on the fluorescence quenching mechanism and are less sensitive. The sensing potential of sensors toward I – ions was investigated through 1 H NMR titration, dynamic light scattering, Job’s plots, and density functional theory analysis. Further, sensors displayed reversible behavior by the alternate addition of I – and Cu 2+ ions that substantiate their role as recyclable sensors for the on-site detection of I – ions. Advantageously, fluorescence enhancement response of sensors was favorably used for fluorescence imaging of I – in live HeLa cells and the design of the logic gate. These sensors were successfully applied in diversified applications such as the preparation of sensors’ coated paper strips and the determination of I – ions in blood serum, food, and real water samples.

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Remarkable nonlinear optical response of Mn@C20 (M = Na & K and n = 1–6); a DFT outcome

Cited by 26 publications

References 56 publications

Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts

Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts

Schiff Bases Derived from 2‐Amino‐6‐methylbenzothiazole, 2‐Amino‐5‐chloropyridine and 4‐Chlorobenzaldehyde: Structure, Computational Studies and Evaluation of Biological Activity

Fluorenone-Based Fluorescent and Colorimetric Sensors for Selective Detection of I^–Ions: Applications in HeLa Cell Imaging and Logic Gate

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Remarkable nonlinear optical response of Mn@C20 (M = Na & K and n = 1–6); a DFT outcome

Cited by 26 publications

References 56 publications

Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts

Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts

Schiff Bases Derived from 2‐Amino‐6‐methylbenzothiazole, 2‐Amino‐5‐chloropyridine and 4‐Chlorobenzaldehyde: Structure, Computational Studies and Evaluation of Biological Activity

Fluorenone-Based Fluorescent and Colorimetric Sensors for Selective Detection of I–Ions: Applications in HeLa Cell Imaging and Logic Gate

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Product

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Fluorenone-Based Fluorescent and Colorimetric Sensors for Selective Detection of I^–Ions: Applications in HeLa Cell Imaging and Logic Gate