Molecular Structure and Density Functional Theory Investigation Corrosion Inhibitors of Some Oxadiazoles

Qadr, Hiwa Mohammad; Mamand, Dyari Mustafa

doi:10.1007/s40735-021-00566-9

Cited by 38 publications

(19 citation statements)

References 38 publications

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“…Based on Koopmans' theory, the ionization energies of chemical species are related to the HOMO energy which is the energy required to break an electron from HOMO. From the following equation can be calculated the ionization energy and is considered as the opposite sign of HOMO energy [45].…”

Section: Ftir Spectroscopymentioning

confidence: 99%

WITHDRAWN: Electronic structure, Optoelectronic properties, FTIR, CNMR and HNMR investigation on 4-((2-hydroxy-3-methoxybenzylidene) amino)-N-(thiazol-2-yl) benzene sulfonamide molecules at different concentrations in DMSO solvent

Mamand

Aziz

Anwer

et al. 2022

Preprint

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Optoelectronic properties of 4-((2-hydroxy-3-methoxybenzylidene) amino)-N-(thiazol-2-yl) benzene sulfonamide molecules at different concentrations in DMSO solvent were studied. Associated with different temperatures the bandgap energies, Tauc plot, refractive index, optical and electrical properties and dielectric constant were calculated. To quantitatively analyze molecules containing known compounds, both CNMR and HNMR were estimated. The functional groups of the molecule identified in this investigation depend on Fourier- transform infrared spectroscopy (FTIR) spectroscopy. The studies were carried out with density functional theory (DFT)/ 6-311G++ (d, p) basis set and Becke’s three parameters hybrid (B3LYP) level of theory through Gaussian software. Chemical reactivity and selectivity parameters such as HOMO-LUMO, global hardness, softness, electronegativity, electrophilicity, nucleophilicity, chemical potential, bandgap energy, and electron affinity were calculated. Becke’s three parameters hybrid exchange-correlation functional (B3LYP) level was used for achieving the title molecule’s geometry optimizations.

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Section: Ftir Spectroscopymentioning

confidence: 99%

WITHDRAWN: Electronic structure, Optoelectronic properties, FTIR, CNMR and HNMR investigation on 4-((2-hydroxy-3-methoxybenzylidene) amino)-N-(thiazol-2-yl) benzene sulfonamide molecules at different concentrations in DMSO solvent

Mamand

Aziz

Anwer

et al. 2022

Preprint

Self Cite

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“…Pearson has been demonstrated that electron transfer is driven by electronegativity differences and the aggregation of 𝜂 factors acts as a barrier [51]. As a result, the electronegativity of Fe = 7 eV and a global 𝜂 of Fe = 0 were used to calculate the ratio of electrons transferred assuming that for the metallic mass I is equal to A because it is softer than the neutral metal atoms [52]. Tables 5 and 6 shows quantum chemical parameters of derivatives 1-9 in the gas and aqueous phases with 6-311++ (d, p) basis set and B3LYP level.…”

Section: Mulliken Atomic Charges and Fukui Function For Derivatives 1...mentioning

confidence: 99%

Quantum chemical study of heterocyclic organic compounds on the corrosion inhibition

et al. 2022

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Corrosion damages all materials, necessitating replacement and inspection related expenses. Thus, the demand has increased for new corrosion inhibitor materials. The ratios of corrosion inhibition of materials are different, but organic compounds have high efficiency in aqueous corrosion inhibition for various alloys and metals. This efficiency can increase in the presence of O, N and S. The molecule provides great inhibition with the presence of both S and N atoms in the same compound. This paper investigates the 1, 3, 4-thiadiazole molecule and electronic structure of several organic compounds such as R1 and R2 which consist of different substituent groups. They were united to the ring of 1, 3, 4-thiadiazole to provide nine different derivatives. Quantum computations (density functional theory, DFT) at 6-311G++ (d, p) basis set and Becke’s three parameters hybrid (B3LYP) level were performed using Gaussian program. The purpose of this study is to determine the chemical behaviour of several heterocyclic organic compounds and to understand the process of the corrosion inhibition.

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“…Zhou et al [78] showed that the detector's reset period had been Surface functionalization with the polymers has decreased from 0.8 s to 20 ms. Other types of surface adjustment, such as functionalization of Surface with carbon nanodots [79][80][81][82], surface passivation with copper phthalocyanine film [83], HCl treatment [84], and so on, all were stated as feasible methods of obtaining highperformance PDs based on ZnO. Kango et al also stated that ligand molecules should be shared in this sense.…”

Section: Controlling Crystal Growth and Surface Morphologymentioning

confidence: 99%

Review of Optoelectronic Properties of ZnO Photodetector

WASMAN

HAMADAMEEN

2022

Journal of Physical Chemistry and Functional Materials

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Photodetection has been gained a lot of attention in last years biased on military wide range and civil application. With essential properties of Zno which has the wide band gap, strong radiation hardness, low cost and good chemical stabilities. ZnO are considered as the most successful candidate for UV photodetector. The study of our report is to review photodetectors based on doped Zno nanostructures and the new advances in ZnO nanostructured generation technique including adjustment and doping methods with modifications of ZnO photodetector. Final part of this review is about literature reviews were reported in recent years about optoelectrical property of Zno nanostructures, due to the fact that Zinc oxide is an important semiconductor material for optoelectronic and industrial applications, such solar cell, photosensors and photodetectors.

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Molecular Structure and Density Functional Theory Investigation Corrosion Inhibitors of Some Oxadiazoles

Cited by 38 publications

References 38 publications

WITHDRAWN: Electronic structure, Optoelectronic properties, FTIR, CNMR and HNMR investigation on 4-((2-hydroxy-3-methoxybenzylidene) amino)-N-(thiazol-2-yl) benzene sulfonamide molecules at different concentrations in DMSO solvent

WITHDRAWN: Electronic structure, Optoelectronic properties, FTIR, CNMR and HNMR investigation on 4-((2-hydroxy-3-methoxybenzylidene) amino)-N-(thiazol-2-yl) benzene sulfonamide molecules at different concentrations in DMSO solvent

Quantum chemical study of heterocyclic organic compounds on the corrosion inhibition

Review of Optoelectronic Properties of ZnO Photodetector

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