Comprehensive Study of the Complexation-Ability of Modified Nitrobenzofurazan Ligand to Heavy Metal Cations: Insights from Dft Calculations and Experiments DOI

Imen Cherif,

Bouzid Gassoumi,

Hajer Ayachi

et al.

Published: Jan. 1, 2023

The selectivity of novel chemosensor, based on modified nitrobenzofurazan (thereafter, named NBD-Morph), has been investigated for heavy metal cations (Co2+, Pb2+, Mg2+, Ag+, Cu2+, Hg2+, Ni2+, and Zn2+) Detection. ligand NBD-Morph was characterized through spectroscopic techniques including FT-IR 1H-NMR. vibrational frequencies measured in the proton NMR (1H) chemical shifts were accurately predicted employing density functional theory (DFT) at B3LYP level theory. Additionally, structural, electronic, quantum properties studied discussed. DFT calculations also carried out to investigate complex formation ability with Co2+, Ni2+ or Zn2+ cations. adsorption energies all possible conformations are compared it is deduced that more sensitive selected However, evaluation their reactivity using QTAIM topological parameters demonstrated greater complexation toward Cu2+ than those formed by Pb2+ Ag+. Further, molecular electrostatic potential (MEP), Hirshfeld surfaces, associated 2D- fingerprint plots applied a detailed study H-bonding donor-acceptor NBD---X (X=Pb2+, Ag+ Ni2+) complexes. electron localization function (ELF) localized-orbital locator (LOL) generated charge transfer interactions inside electrochemical analysis supports theoretical findings predicting sensory towards Ultimately, NBD-Ni2+ particularly promoted as good performance sensor.

Language: Английский

Exploring the Optical Properties of Novel N-Benzylated Thiazoles Based Chromophores: Spectroscopic Insights and Computational Analysis DOI
Hasnain Mehmood, Muhammad Haroon, Tashfeen Akhtar

et al.

Synthetic Metals, Journal Year: 2024, Volume and Issue: 307, P. 117701 - 117701

Published: Sept. 1, 2024

Language: Английский

Citations

4
Exploring Nano-optical Molecular Switch Systems for Potential Electronic Devices: Understanding Electric and Electronic Properties through DFT-QTAIM Assembly DOI Creative Commons
Hamid Hadi,

Najet Aouled Dlala,

Imen Cherif

et al.

ACS Omega, Journal Year: 2024, Volume and Issue: 9(36), P. 37702 - 37715

Published: Aug. 28, 2024

The design and synthesis of molecular nanoswitches using organic molecules represent a crucial research field within electronics. To understand the switching mechanisms, it is essential to investigate various factors, such as charge/energy transfer, electron nonlinear optical properties (NLO), current-voltage (I-V) curves, Joule-like (LJL) Peltier-like (LPL) intramolecular phenomenological coefficients, well energy levels highest occupied orbital (HOMO) lowest unoccupied (LUMO) boundary orbitals. In this Article, novel approach designing nanoswitch understanding its ON/OFF mechanism presented, utilizing quantum theory atoms in (QTAIM), density functional (DFT), Landauer (LT). These analyses contribute significantly deep effects electronic systems.

Language: Английский

Citations

4
Thermally Induced Solvent-Based Synthesis of Copper and Barium Metal–Organic Frameworks of Isonicotinic Acid: Characterization and Quantum Chemical Analysis of Electronic, Static, and Dynamic Optical Properties DOI
Margaret D. Olawale, Nathanael Damilare Ojo, Oluwatoba Emmanuel Oyeneyin

et al.

Chemistry Africa, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 7, 2025

Language: Английский

Citations

0
Computational investigation into the solvent effect, electron distribution, reactivity profile, pharmacokinetic properties and anti-cancer action of Hemimycalin C DOI

U. Yuktha Vijay,

Sheryl Cherian Parakkal, Riya Datta

et al.

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: unknown, P. 126915 - 126915

Published: Jan. 1, 2025

Language: Английский

Citations

0
A theoretical and electrochemical impedance spectroscopy study of the adsorption and sensing of selected metal ions by 4-morpholino-7-nitrobenzofuran DOI Creative Commons

Imen Chérif,

Bouzid Gassoumi,

Hajer Ayachi

et al.

Heliyon, Journal Year: 2024, Volume and Issue: 10(5), P. e26709 - e26709

Published: Feb. 23, 2024

The selectivity of a novel chemosensor, based on modified nitrobenzofurazan referred to as NBD-Morph, has been investigated for the detection heavy metal cations (Co2+, Pb2+, Mg2+, Ag+, Cu2+, Hg2+, Ni2+, and Zn2+). ligand, 4-morpholino-7-nitrobenzofurazan (NBD-Morph), was characterized using spectroscopic techniques including FT-IR 1H NMR. Vibrational frequencies obtained from proton NMR (1H) chemical shifts were accurately predicted employing density functional theory (DFT) at B3LYP level theory. Furthermore, an examination structural, electronic, quantum properties conducted discussed. DFT calculations employed explore complex formation ability NBD-Morph ligand with Co2+, Zn2+ cations. comparison adsorption energies all possible conformations reveals that exhibits sensitivity towards ions, Ni2+. However, assessment their reactivity QTAIM topological parameters demonstrated ligand's greater complexation toward Cu2+ or Ni2+ than those formed by Pb2+ Ag+. Additionally, molecular electrostatic potential (MEP), Hirshfeld surfaces, associated 2D-fingerprint plots applied detailed study inter-molecular interactions in NBD-Morph-X (X = Ni2+) complexes. electron localization function (ELF) localized-orbital locator (LOL) generated investigate charge transfer donor-acceptor within Electrochemical analysis further corroborates theoretical findings, supporting prediction NBD-Morph's sensory In conclusion, stands out promising sensor

Language: Английский

Citations

3
Phenyl-urea chromophores: DFT insights into nonlinear optical enhancement DOI

G.S. Gopika Krishnan,

K. Muraleedharan

Materials Today Communications, Journal Year: 2024, Volume and Issue: 40, P. 110079 - 110079

Published: Aug. 1, 2024

Language: Английский

Citations

3
N-(1H-Benzo[d]imidazol-2-yl)-1-(3-substituted phenyl) methanimines as optoelectronic and nonlinear optical materials: spectroscopic and computational approaches DOI
Nathanael Damilare Ojo, Olaide Deborah Adekusibe, Nnenna Winifred Odozi

et al.

Chemical Papers, Journal Year: 2024, Volume and Issue: 78(14), P. 7775 - 7789

Published: Sept. 1, 2024

Language: Английский

Citations

3
Multi-faceted spectroscopic, computational, and nonlinear optical characterization of 2-(pyrrolidin-1-yl)-3,5-dinitropyridine DOI

Takwa Slama,

Zouhour Mazouz,

Balkis Abdelaziz

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: unknown, P. 126722 - 126722

Published: Dec. 1, 2024

Language: Английский

Citations

2
Analysis of non-linear optical properties of phytochemical photosensitizers in cancer photodynamic therapy by quantum computational DOI Creative Commons

V.M. Aneesa,

K.P. Safna Hussan,

S. Lekshmi

et al.

Results in Chemistry, Journal Year: 2024, Volume and Issue: 8, P. 101580 - 101580

Published: June 1, 2024

Photodynamic therapy (PDT) is based on the reactive oxygen species (ROS) generated by light-activated photosensitizers in presence of oxygen. Phytochemicals are promising natural photosensitizers, offering a potentially less toxic alternative for cancer treatments. Nonlinear optics (NLO) phenomena, such as second-harmonic generation (SHG), third-harmonic (THG), and two-photon absorption (TPA), can enhance light interaction, benefiting photosensitizing applications PDT. Analyzing NLO properties phytochemicals optimize their use PDT improving photosensitizer performance efficacy. This study aims to examine selected reported polyherbal formulation understand potential effective PDT, thereby advancing treatment options. Quantum computational calculations were conducted at B3LYP/6311 G++(d,p) level theory unveil crucial information about structural geometry nonlinear optical properties. The bandgap aloe emodin, emodin curcumin, scopoletin berberine, furanocoumarin, rubiadin 3.279 eV, 3.395 3.247 3.930 2.878 4.463 eV 3.546 respectively. results highlight berberine most compound, demonstrating high softness low hardness. Curcumin furanocoumarin exhibit distinct electron-donating accepting tendencies, respectively In MESP map scopoletin, Rubiadin electro-negative region highly oriented around ketone group (=O) partially another O atom pentagon. compensating electropositive charge was distributed elsewhere. curcumin electronegativity while electropositivity observed substituted hydroxyl functional groups. Berberine electro negative very it more electro-positive. All compounds have significantly greater dipole moment than standard Urea (1.3732Debye), specifically Scopoletin has 8 times value Urea. Concerning chemical potential, emerges easily reactive, identified chemically reactive. evaluation properties, including (µ), polarizability (α), mean first hyperpolarizability (β), underscores superiority making activated during laser irradiation. exhibits superior marked reactivity, substantial softness, significant hyperpolarizability, among studied enhancing efficacy

Language: Английский

Citations

1
Enhancing the charge transport and luminescence properties of ethyl 4-[(E)-(2-hydroxy-4-methoxyphenyl)methyleneamino]benzoate through complexation: a DFT and TD-DFT study DOI Creative Commons
Dinyuy Emmanuel Kiven, Fritzgerald Kogge Bine, Nyiang Kennet Nkungli

et al.

RSC Advances, Journal Year: 2024, Volume and Issue: 14(26), P. 18646 - 18662

Published: Jan. 1, 2024

Organic light emitting diode (OLED) and organic solar cell (OSC) properties of ethyl 4-[( E )-(2-hydroxy-4-methoxyphenyl)methyleneamino]benzoate (EMAB) its Pt 2+ , Pd Ni Ir 3+ Rh Zn complexes have been theoretically studied herein.

Language: Английский

Citations

0