On the role of the electronic states of corrosion inhibitors: Quantum chemical-electrochemical correlation study on urea derivatives

Elshakre, Mohamed E.; Alalawy, Hafsa H.; Awad, Mohamed I.; El‐Anadouli, Bahgat E.

doi:10.1016/j.corsci.2017.05.015

Cited by 35 publications

(10 citation statements)

References 20 publications

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“…Moreover, the large volume of the NO 2 group leads to steric hindrance, and thus, disrupts the molecular packing of molecules. In Table 3 , the ionization energy and electron affinity, calculated as I.E = −E HOMO and E.A = −E LUMO , respectively, are included [ 56 ]. Their calculated values almost were not affected by the increment of the alkoxy chain length ( n ) in either group.…”

Section: Resultsmentioning

confidence: 99%

“…Optical studies of non-linear optical (NLO) materials are highly affected by the energy difference between the FMOs, highest occupied molecular orbital (HOMO), and lowest unoccupied molecular orbital (LUMO) [ 56 , 59 , 60 ]. Figure 5 represents the estimated ground-state density surface plots for the FMOs of the investigated groups I n and II n .…”

Section: Resultsmentioning

confidence: 99%

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New Nitro-Laterally Substituted Azomethine Derivatives; Synthesis, Mesomorphic and Computational Characterizations

et al. 2021

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Two new homologues series, based on two rings of the azomethine central group bearing the terminal alkoxy group of various chain lengths, were prepared. The alkoxy chain length varied between 6 and 16 carbons. The other terminal wing in the first series was the F atom, and the compound is named N-4-florobenzylidene-4-(alkoxy)benzenamine (In). The second group of compounds included a lateral NO2 substituent in addition to the terminal F atom, named N-(4-fluoro-3-nitrobenzylidene)-4-(alkyloxy)aniline (IIn). Mesomorphic and optical properties were carried out via differential scanning calorimetry (DSC) and polarized optical microscopy (POM). Elemental analyses, FT-IR, and NMR spectroscopy were carried out to elucidate the molecular structures of the synthesized groups. Mesomorphic investigations indicated that all the synthesized homologues (In) were monomorphic, possessing the smectic A (SmA) phase monotropically, while the second group (IIn) members were non-mesomorphic. The experimental data indicated that the formation of the mesophase is affected by the protrusion of the lateral nitro group. The disruption of the mesophase in the second group was attributed to the increase of its molecular width, which affects its lateral intermolecular interactions. The computational simulations were in agreement with the experimental data. On the other hand, the location of NO2 group within the molecular geometry increased the melting temperature of the molecule, and thus, affected their thermal and physical properties. By discussing the estimated parameters, it was found that the molecular architecture, the dipole moment, and the polarizability of the investigated compounds are highly affected by the electronic nature and position of the terminal and lateral substituents as well as their volumes.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

New Nitro-Laterally Substituted Azomethine Derivatives; Synthesis, Mesomorphic and Computational Characterizations

et al. 2021

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“…Optical investigations of the non-linear optical (NLO) materials are highly enhanced by the energy difference between the FMOs, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) [ 47 ]. The estimated ground state density surface plots for the FMOs of present groups An are simulated in Figure 5 .…”

Section: Resultsmentioning

confidence: 99%

Synthesis, Mesomorphic and Computational Characterizations of Nematogenic Schiff Base Derivatives in Pure and Mixed State

et al. 2021

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Homolog series based on three aromatic rings bearing terminal alkoxy chain of various lengths named 4-(4-(alkoxy)phenylimino)methyl)phenyl nicotinate (An) were synthesized. The alkoxy-chain length changed between 6, 8 and 16 carbons. Mesomorphic and optical properties were carried out via differential scanning calorimetry (DSC) and polarized optical microscopy (POM). Elemental analyses, FT-IR and NMR spectroscopy were carried out to elucidate the molecular structures of the prepared derivatives. Mesomorphic results indicated that all the synthesized homologs (An) are monomorphic possessing the nematic (N) phase enantiotropically with wide thermal stability. Computational simulations were measured via density functional theory (DFT) theoretical calculation tool. The estimated thermal and geometrical parameters are in agreement with the experimental data. By discussing the estimated parameters, it was found that the molecular architecture, dipole moment and the polarizability of the investigated compounds are highly affected by the length of the attached terminal flexible chain and the location of the nitrogen atom in the other terminal aromatic ring. Binary phase diagrams of two corresponding homologs with different proportionating terminals were constructed, and their binary phase physical properties were discussed in terms of the temperature range and stability of the N phase.

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“…Their resulting energies as well as energy gap (∆E) are collected in Table 2 . The prediction of the tendency of electron transfer from HOMO to LUMO during electronic excitation mechanism is assigned by the energy gap and it is inversely related to reactivity 55 , 62 . The estimated data revealed that, the electron densities of the sites that contributed in the formation of the HOMOs and the LUMOs are localized upon the azo-linkage.…”

Section: Resultsmentioning

confidence: 99%

New nematogenic conical-shaped supramolecular H-bonded complexes for solar energy investigations

Gomha

Ahmed

Shaban

et al. 2021

Sci Rep

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New conical-shaped geometrical supramolecular H-bonded liquid crystal complexes were formed through 1:2 intermolecular interactions of H-bonding between flexible core (adipic acid, A) and lateral chloro-substituted azopyridines (Bn). The chains of the terminally alkoxy substituted base (n) were changed between 8 and 16 carbons. Mesomorphic and optical examinations of the prepared complexes were measured via differential scanning calorimetry (DSC) and polarizing optical microscopy (POM). Fourier-transform infrared spectroscopy (FT-IR) was used to confirm the Fermi bands of the H- bonding interactions. Induced nematogenic mesophases that cover the whole lengths of alkoxy-chains were detected. The non-linear geometries of the designed supramolecular complexes were also confirmed via Density functional theory (DFT) calculations. It was found that the length of terminal alkoxy chain of the base moiety highly affects the geometrical structure of the investigated complexes. Moreover, it increases the thermodynamic energy and influences the geometrical parameters. The electrical properties of each of the acid component (A), the base (B16) and their 1:2 complex (A/2B16) were evaluated using the Keithley measurement-source unit. The optical properties studies showed that the influences in the optical absorption and the reduction of the energy gap of the complex compared to its individual components made the resulted supramolecular H-bonded complex soft material suitable for solar energy investigations.

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On the role of the electronic states of corrosion inhibitors: Quantum chemical-electrochemical correlation study on urea derivatives

Cited by 35 publications

References 20 publications

New Nitro-Laterally Substituted Azomethine Derivatives; Synthesis, Mesomorphic and Computational Characterizations

New Nitro-Laterally Substituted Azomethine Derivatives; Synthesis, Mesomorphic and Computational Characterizations

Synthesis, Mesomorphic and Computational Characterizations of Nematogenic Schiff Base Derivatives in Pure and Mixed State

New nematogenic conical-shaped supramolecular H-bonded complexes for solar energy investigations

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