Synthesis, X-ray crystal structure, Hirshfeld surface analysis, DFT, AIM, ELF, RDG and molecular docking studies of bis[4-(dimethylamino)pyridinium]di-µ-chlorido-bis[dichloridomercurate(II)]

Harzallah, Mouna; Medimagh, Mouna; Issaoui, Noureddine; Roisnel, Thierry; Ayed, Brahim

doi:10.1080/00958972.2021.2006649

Cited by 7 publications

(2 citation statements)

References 47 publications

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“…It is beneficial to demonstrate the production of charge transfer reactions between atoms in the studied compounds. In addition, the NCI theory is applied to confirm the presence of electronic exchange between the donor and acceptor systems. − The 3D-NCI plots are depicted in Figure . Concerning the M material, it appears that the green spots between the hydrogen atoms and the π-aromatic groups and between the hydrogen and the oxygen atoms evolved from the existence of charge rearrangement at the surface level, which deduces that the molecule is actively charged and stabilized by electrostatic interactions.…”

Section: Resultsmentioning

confidence: 99%

Design, Transport/Molecular Scale Electronics, Electric Properties, and a Conventional Quantum Study of a New Potential Molecular Switch for Nanoelectronic Devices

Hadi,

Gassoumi,

Nasr

et al. 2023

ACS Omega

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In this study, we examined the influence of an external electric field applied in two directions: horizontal (X-axis) and vertical (Y-axis) on the electronic and vibrational properties of a field-effect molecular switch, denoted as M. We employed density functional theory and quantum theory of atoms in molecules for this analysis. The current−voltage (I−V) characteristic curve of molecular switch system M was computed by applying the Landauer formula. The results showed that the switching mechanism depends on the direction of the electric field. When the electric field is applied along the X-axis and its intensity is around 0.01 au, OFF/ON switching mechanisms occur. By utilizing electronic localization functions and localized-orbital locator topological analysis, we observed significant intramolecular electronic charge transfer "back and forth" in Au−M−Au systems when compared to the isolated system. The noncovalent interaction revealed that the Au−M−Au complex is also stabilized by electrostatic interactions. However, if the electric field is applied along the Y-axis, a switching mechanism (OFF/ON) occurs when the electric field intensity reaches 0.008 au. Additionally, the local electronic phenomenological coefficients (L elec ) of this field-effect molecular switch were determined by using the Onsager phenomenological approach. It can also be predicted that the molecular electrical conductance (G) increases as L elec increases. Finally, the electronic and vibrational properties of the proposed models M and Au−M−Au exhibit a powerful switching mechanism that may potentially be employed in a new generation of electronic devices.

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Section: Resultsmentioning

confidence: 99%

Design, Transport/Molecular Scale Electronics, Electric Properties, and a Conventional Quantum Study of a New Potential Molecular Switch for Nanoelectronic Devices

Hadi,

Gassoumi,

Nasr

et al. 2023

ACS Omega

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“…The quantum theory of atoms in molecule (QTAIM) is used to investigate physical, chemical, and biological processes [32,33]. It elucidates the nature of the intra-and intermolecular hydrogen bonding on the basis of topological parameters at bond critical points (BCPs).…”

Section: Qtaim Analysismentioning

confidence: 99%

DFT and molecular docking study of the effect of a green solvent (water and DMSO) on the structure, MEP, and FMOs of the 1-ethylpiperazine-1,4-diium bis(hydrogenoxalate) compound

Medimagh

Mleh

Issaoui

et al. 2023

Journal of Molecular Liquids

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An original zero-dimensional material: 1, (2-aminoethyl) piperazinuim) tetrabromidomercurate (II) monohydrate, characterization and molecular docking

et al. 2023

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Synthesis, X-ray crystal structure, Hirshfeld surface analysis, DFT, AIM, ELF, RDG and molecular docking studies of bis[4-(dimethylamino)pyridinium]di-µ-chlorido-bis[dichloridomercurate(II)]

Cited by 7 publications

References 47 publications

Design, Transport/Molecular Scale Electronics, Electric Properties, and a Conventional Quantum Study of a New Potential Molecular Switch for Nanoelectronic Devices

Design, Transport/Molecular Scale Electronics, Electric Properties, and a Conventional Quantum Study of a New Potential Molecular Switch for Nanoelectronic Devices

DFT and molecular docking study of the effect of a green solvent (water and DMSO) on the structure, MEP, and FMOs of the 1-ethylpiperazine-1,4-diium bis(hydrogenoxalate) compound

An original zero-dimensional material: 1, (2-aminoethyl) piperazinuim) tetrabromidomercurate (II) monohydrate, characterization and molecular docking

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