In silico exploration of O-H…X2+ (X = Cu, Ag, Hg) interaction, targeted adsorption zone, charge density iso-surface, O-H proton analysis and topographic parameters theory for calix[6]arene and calix[8]arene as model

Gassoumi, Bouzid; Mohamed, F.E. Ben; Castro, María Eugenia; Meléndez, Francisco J.; Karayel, Arzu; Leila, Nouar; Fatiha, Madi; Ghalla, Houcine; Özkınalı, Sevil; Коваленко, В. И.; Chaâbane, Rafik Ben; Ouada, H. Ben

doi:10.1016/j.molliq.2021.116127

Cited by 14 publications

(5 citation statements)

References 61 publications

(173 reference statements)

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“…In this section, the QTAIM was used to explore the chemical interaction between the ligand (NC) and the Pb 2+ cation [ [45] , [46] , [47] , [48] , [49] ]. The QTAIM, as proposed by Bader [ 26 ], categorizes the various interactions within molecular systems and characterizes bonding interactions through real-space functions, like the electron density found at the bond critical points (BCPs) [ 50 ].…”

Section: Resultsmentioning

confidence: 99%

Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2+

Hadi,

Bouzid,

Nasr

et al. 2023

Heliyon

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Section: Resultsmentioning

confidence: 99%

Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2+

Hadi,

Bouzid,

Nasr

et al. 2023

Heliyon

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“…The noncovalent interaction (NCI) index is an extension of QTAIM topological analyses elaborated by Bader. , This powerful approach has been widely employed to identify in color code the types of interactions, for example, hydrogen, van der Waals, steric effects, and π–π stacking binding strengths. It is beneficial to demonstrate the production of charge transfer reactions between atoms in the studied compounds.…”

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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“…Unlike the Zn 2 O 2 -glucose complex, the peak, which was detected at 1647 cm −1 , is attributed to the stretching vibration of the carbonyl group in the Cu–ZnO 2 -glucose complex [ 55 ]. In Figure 8 , it is observed that the Cu atom forms a stable complex in square plane geometry with four O atoms, two of which are in the glucose ring and the other two come from the CuZnO 2 cluster [ 56 , 57 ]. Aliphatic C–H symmetrical and asymmetric stretching vibrations in Zn 2 O 2 -glucose complex were detected as weak peaks at 3116–2977 cm −1 [ 58 ], while these weak peaks widen up and down field and shift to 3147–2924 cm −1 in Cu–ZnO 2 -glucose complex.…”

Section: Resultsmentioning

confidence: 99%

Stability, spectroscopic, electrochemistry and QTAIM analysis of Cu-Znn−1On clusters for glucose sensing application: A study on theoretical and experimental insights

Gassoumi

Dlala²,

Echabaane³

et al. 2022

Heliyon

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In silico exploration of O-H…X2+ (X = Cu, Ag, Hg) interaction, targeted adsorption zone, charge density iso-surface, O-H proton analysis and topographic parameters theory for calix[6]arene and calix[8]arene as model

Cited by 14 publications

References 61 publications

Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2+

Design, synthesis, and density functional theory studies of a new selective chemosensor for Pb2+

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

Stability, spectroscopic, electrochemistry and QTAIM analysis of Cu-Znn−1On clusters for glucose sensing application: A study on theoretical and experimental insights

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