Molecular simulation of a fluorescent sensor of 2-(1-H-benzoimidazole)-N-phenylcarbotiamide for selective detection of Ni2+ in aqueous media

Hadi, Hamid A.; Shamlouei, Hamid Reza

doi:10.1080/08927022.2022.2114600

Cited by 6 publications

(2 citation statements)

References 48 publications

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“…11 that the compound exhibits a large dipole moment (9.134 Debye). The difference in the dipole moments (Δμ) between the ground and excited states is responsible for the different nonlinear properties [ 40 ].…”

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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“…[1][2][3] The design and synthesis of a new probe for measurement and identification important ion species of environmental and biological significance, particularly for heavy metal and transition metal ions, has been greatly interested over the past two decades. [4][5][6] Among metal ions, mercury (Hg 2 + ) is one of the heavy metals whose severe toxicity causes serious damage to the nervous system and other systems of the human body. Therefore, a sensitive and specific method is needed to identify this metal.…”

Section: Introductionmentioning

confidence: 99%

An Experimental and Quantum (QTAIM) Performance Study of a Proposed Molecular Chemosensor: A Quinazolinone‐Based Sensor for Hg²⁺ Ion Detection

et al. 2023

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This work synthesized a novel colorimetric ligand based on the compound quinazolinone (Sensor) and investigated it. The sensing activity of the sensor toward different cation was studied. The sensor demonstrated a highly selective colorimetric sensing toward Hg 2 + with a detection limit of 0.1 ppb and visual color change from colorless to Purple in methanol-water solvents (v/v, 10,90). The cation binding character was determined using visual inspection, UV-Vis, and fluorescence analyses. In the computational part, the interaction between the receptor and Hg 2 + ion was investigated using density functional theory (TD-DFT) and quantum theory of atoms in molecules (QTAIM) in the solution phase (in the presence of water as solvent and the CPCM model). Theoretical studies have shown that electronic properties such as energy gap, absorption energy, charge/energy transfer, and optical properties change dramatically in the presence of Hg 2 + cations. Also, the effect of the electric field on the electronic properties of the sensor/Hg 2 + complex improved the Hg 2 + cation adsorption process.

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Thionation‐Induced Enhancement of Optical and Electronic Properties in NDI Molecule for Molecular Electronic Applications: A Computational Study Using DFT/TD‐DFT and QTAIM Theory

Hadi,

Shamlouei

2024

Advcd Theory and Sims

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The study investigates the impact of thionation on N,N'‐di(dodecyl)‐4,5,8,9‐naphthalene diimide (NDI) through computational methods such as density functional theory (DFT/TD‐DFT), quantum theory of atoms in molecules (QTAIM), and Landauer theory (LT). Thionation, involving the replacement of diamide oxygens with sulfurs in NDI, significantly enhances quantum‐electronic/thermoelectric properties. Computational analyzes of energy of frontier orbitals HOMO/LUMO, dipole moment, polarizability, first superpolarizability, UV spectrum, and cohesive energy show the superior performance of the thione structure (M2) compared to the pristine structure (M1). Thionation decreased the energy gap from 01.3 eV (in M1 structure) to 1.87 eV (in M2 structure). The absorption wavelength in the pristine structure (M1) is calculated to be 507 nm, which increased to 1067 nm after thionation (M2). Cohesive energy values for each of M1 and M2 structures are calculated as 12.76 and 12.89 Kcal mol−1, respectively, which indicates the improvement of stability after thionation. After connecting M1 and M2 to gold electrodes (Au‐M1‐Au and Au‐M2‐Au) and applying electric fields, the Au‐M2‐Au structure shows a lower energy gap, lower thermoelectric activity and higher conductivity at field intensities with higher than 140 × 10−4 (a.u.), indicating its use as a field‐effect molecular device (such as molecular wire or molecular switch).

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Molecular simulation of a fluorescent sensor of 2-(1-H-benzoimidazole)-N-phenylcarbotiamide for selective detection of Ni²⁺ in aqueous media

Cited by 6 publications

References 48 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+

An Experimental and Quantum (QTAIM) Performance Study of a Proposed Molecular Chemosensor: A Quinazolinone‐Based Sensor for Hg²⁺ Ion Detection

Thionation‐Induced Enhancement of Optical and Electronic Properties in NDI Molecule for Molecular Electronic Applications: A Computational Study Using DFT/TD‐DFT and QTAIM Theory

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Molecular simulation of a fluorescent sensor of 2-(1-H-benzoimidazole)-N-phenylcarbotiamide for selective detection of Ni2+ in aqueous media

Cited by 6 publications

References 48 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+

An Experimental and Quantum (QTAIM) Performance Study of a Proposed Molecular Chemosensor: A Quinazolinone‐Based Sensor for Hg2+ Ion Detection

Thionation‐Induced Enhancement of Optical and Electronic Properties in NDI Molecule for Molecular Electronic Applications: A Computational Study Using DFT/TD‐DFT and QTAIM Theory

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Molecular simulation of a fluorescent sensor of 2-(1-H-benzoimidazole)-N-phenylcarbotiamide for selective detection of Ni²⁺ in aqueous media

An Experimental and Quantum (QTAIM) Performance Study of a Proposed Molecular Chemosensor: A Quinazolinone‐Based Sensor for Hg²⁺ Ion Detection