Photophysical and nonlinear optical properties of para-substituted nitrobenzofurazan: A comprehensive DFT investigation

Chérif, Imen; Raissi, Hanen; Abiedh, Khouloud; Gassoumi, Bouzid; Caccamo, Maria Teresa; Magazù, Salvatore; Saı̈d, Ayoub Haj; Hassen, F.; Boubaker, Taoufik; Ayachi, Sahbi

doi:10.1016/j.jphotochem.2023.114850

Cited by 21 publications

(5 citation statements)

References 87 publications

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“…Mapping the molecular electrostatic potential (MEP) is an extremely valuable technique for examining the nucleophilic and electrophilic characteristics of the compound under investigation [ [58] , [59] , [60] , [61] ]. The MEP method has proven to be a fitting approach for determining the three-dimensional charge distributions of molecules.…”

Section: Resultsmentioning

confidence: 99%

A theoretical and electrochemical impedance spectroscopy study of the adsorption and sensing of selected metal ions by 4-morpholino-7-nitrobenzofuran

Chérif,

Gassoumi,

Ayachi

et al. 2024

Heliyon

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Section: Resultsmentioning

confidence: 99%

A theoretical and electrochemical impedance spectroscopy study of the adsorption and sensing of selected metal ions by 4-morpholino-7-nitrobenzofuran

Chérif,

Gassoumi,

Ayachi

et al. 2024

Heliyon

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“…3D-Hirshfeld surface (HS) and 2D-fingerprint plot analyses have proven to be effective tools in determining the nature of intra- and intermolecular interaction in the crystalline form of the studied compound, utilizing well-defined color codes. − These analyses not only provide insights into the nature of interactions, but also efficiently represent the interaction sites where charge transfer between the two systems occurs. − …”

Section: Resultsmentioning

confidence: 99%

DFT-Computational Modeling and TiberCAD Frameworks for Photovoltaic Performance Investigation of Copper-Based 2D Hybrid Perovskite Solar Absorbers

Chouchen,

Mhadhbi,

Gassoumi

et al. 2024

ACS Omega

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“…The proposed localized-orbital locator (LOL), chemically coded by Selvin and Savin, is beneficial to describe the major electronic concentrations on the surface of our studied compounds. It is preferable to demonstrate the location of free electrons on surfaces, which facilitates the charge transfer phenomena between chemical groups. − Figure displays the M material, the Au–M–Au system with atomic numbering, and the 2D-LOL figures along the X - and Y -axes.…”

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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Photophysical and nonlinear optical properties of para-substituted nitrobenzofurazan: A comprehensive DFT investigation

Cited by 21 publications

References 87 publications

A theoretical and electrochemical impedance spectroscopy study of the adsorption and sensing of selected metal ions by 4-morpholino-7-nitrobenzofuran

A theoretical and electrochemical impedance spectroscopy study of the adsorption and sensing of selected metal ions by 4-morpholino-7-nitrobenzofuran

DFT-Computational Modeling and TiberCAD Frameworks for Photovoltaic Performance Investigation of Copper-Based 2D Hybrid Perovskite Solar Absorbers

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

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