Electronic and nonlinear optical properties of 3-(((2-substituted-4-nitrophenyl)imino)methyl)phenol

Ojo, Nathanael Damilare; Krause, Rui Werner Maçedo; Obi-Egbedi, N.O.

doi:10.1016/j.comptc.2020.113050

Cited by 26 publications

(8 citation statements)

References 45 publications

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“…The theoretical vibrational analysis of IDPC was conducted at DFT/B3LYP/6–311++G (d,p) level of theory. The absence of imaginary frequency in the vibrational modes confirms that the optimized geometry corresponds to a minimum [ 96 ]. Since a molecule of IDPC is a nonlinear polyatomic system with 72 atoms, 210 normal vibrational modes were obtained.…”

Section: Resultsmentioning

confidence: 86%

Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

Ramalingam

Murugavel²,

Sambandam

et al. 2022

Heliyon

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Section: Resultsmentioning

confidence: 86%

Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

Ramalingam

Murugavel²,

Sambandam

et al. 2022

Heliyon

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“…Information on the anticorrosive power of reduced GONs obtained from the E HOMO and E LUMO results is in line with that obtained from the Fukui functions ( Figure 5 ). A molecule with a low value, GON form in coating G3 (here), indicates that this form can interact more easily not with the surface but also with PU chains (due to the double bond capable to bind to free PU radicals generated in the system during irradiation) [ 56 , 57 , 58 , 59 , 60 , 61 ]. These radicals capture and lead to a healing of coating and finally to better anti-corrosion behaviour.…”

Section: Resultsmentioning

confidence: 99%

Experimental Investigations of AlMg3 Components with Polyurethane and Graphene Oxide Nanosheets Composite Coatings, after Accelerated UV-Aging

et al. 2021

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The use of graphene (Gr) and its derivates graphene oxide (GO) showed that these materials are good candidates to enhance the properties of polyurethane (PU) coatings, especially the anticorrosion ones since graphene absorbs most of the light and provides hydrophobicity for repelling water. An important aspect of these multifunctional materials is that all these improvements can be realized even at very low filler loadings in the polymer matrix. In this work, an ultrasound cavitation technique was used for the proper dispersion of GO nanosheets (GON) in polyurethane (PU) resin to obtain a composite coating to protect the AlMg3 substrate. The addition of GON considerably improved the physical properties of coatings, as demonstrated by electrochemical impedance spectroscopy (EIS) analysis, promising improved anticorrosion performance after accelerated UV-ageing. Computational methods and Differential Scanning Calorimetry (DSC) measurements showed that GON facilitates the formation of additional bonds and stabilizes the PU structures during the ultraviolet (UV) exposure and aggressive attack of corrosive species. Limiting oxygen index (LOI) data reveal a slow burning behaviour of PU-GON coatings during UV exposure, which is better than PU alone.

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“…The energies of HOMO and LUMO are crucial quantum chemical parameters that describe the reactivity and kinetic stability of a material [50][51][52]. HOMO energy value of a molecule shows the tendency of the molecule to donate electron to low-lying vacant orbitals of a metal.…”

Section: Discussion On Dft Calculationsmentioning

confidence: 99%

Investigation of the corrosion inhibition potentials of some 2-(4-(substituted)arylidene)-1H-indene-1,3-dione derivatives: density functional theory and molecular dynamics simulation

Oyeneyin

Ojo

Ipinloju

et al. 2022

Beni-Suef Univ J Basic Appl Sci

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Background Corrosion is a threat to material strength and durability. Electron-rich organic inhibitor may offer good corrosion mitigation potentials. In this work, anti-corrosion potentials of nine derivatives of 1H-indene-1,3-dione have been investigated using density functional theory (DFT) approach and molecular dynamics (MD) simulation. Chemical reactivity descriptors like energies of lowest unoccupied molecular orbital (ELUMO), highest occupied molecular orbital (EHOMO), electron affinity (A), ionization potential (I), energy gap (ΔEgap), global hardness (η), global softness (σ), electronegativity (χ), electrophilicity (ω), number of transferred electrons (ΔN) and back-donation (ΔEback-donation) were computed at DFT/B3LYP/6-31G(d) theoretical level. The local reactive sites and the charge partitioning on the compounds were studied using Fukui indices and molecular electrostatic potential (MEP) surface analysis. The adsorption behavior and the binding energy of the inhibitors on Fe (110) surface in hydrochloric acid solution were investigated using MD simulation. Results The high chemical reactivity, kinetic instability and good corrosion inhibition potentials demonstrated by the inhibitors are rationalized based on their high EHOMO, A, σ, ΔN, ΔEback-donation, and low ΔEgap, ELUMO, I and η. A wide difference of approximately 2.4–3.2 eV between the electronegativities of iron and the 1H-inden-1,3-diones suggests good charge transfer tendency from the latter to the low-lying vacant d-orbitals of iron. The heteroatoms (O and N) and the aromatic moieties are the nucleophilic sites on the inhibitors for effective adsorption on the metal surface as shown by condensed Fukui dual functions and MEP analysis. The MD simulation shows good interaction and strong binding energy between the inhibitor and Fe (110) surface. Conclusions Effective surface coverage and displacement of H3O+, Cl− and water molecules from Fe (110) surface by the inhibitors indicate good corrosion inhibition properties of the inden-1,3-diones. 2-((4,7-dimethylnaphthalen-1-yl)methylene)-1H-indene-1,3(2H)-dione display low energy gap, strongest binding interaction and most stabilized iron-inhibitor configuration, hence, the best anti-corrosion potential. Graphical abstract

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Electronic and nonlinear optical properties of 3-(((2-substituted-4-nitrophenyl)imino)methyl)phenol

Cited by 26 publications

References 45 publications

Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

Experimental Investigations of AlMg3 Components with Polyurethane and Graphene Oxide Nanosheets Composite Coatings, after Accelerated UV-Aging

Investigation of the corrosion inhibition potentials of some 2-(4-(substituted)arylidene)-1H-indene-1,3-dione derivatives: density functional theory and molecular dynamics simulation

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