Synthesis and Molecular Structure Study of New Organotellurium and Organomercury Compounds Based on 4-Bromonaphthalen-1-amine

Al-Asadi, Rafid H.

doi:10.1134/s1070363220090236

Cited by 7 publications

(7 citation statements)

References 27 publications

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“…The high total energy values and binding energy indicate a better stability of compounds [46]. LUMO and HOMO energy and gap energy give expression of the chemical action of molecules, and the molecule which has a small gap energy (LUMO-HOMO) can be linked to high chemical reactivity [47].…”

Section: Optimization and Energies Calculationsmentioning

confidence: 99%

A novel azo compound derived from ethyl-4-amino benzoate: synthesis, nonlinear optical properties and DFT investigations

et al. 2023

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A novel azo dye compound, Ethyl (E)-4-((5-hydroxy-3,4-bis(hydroxyl methyl)-6-methyl pyridin-2-yl)diazenyl)benzoate (EAB), have been synthesized by the coupling reaction and characterized by FT-IR, 1 H-and 13 C-NMR, Mass, and UV-visible spectroscopies. The nonlinear optical (NLO) properties of the EAB compound via the finding of the nonlinear refractive index (NRI) using continuous wave (cw), low power 473 nm, TEM00 mode laser beam have been studied via the diffraction patterns (DPs) and the Z-scan. Effect of power input of the laser beam, types of beam wavefront and temporal variation of the DPs are discussed. The all-optical switching (AOS) using two laser beams is proved to occur in this compound.

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Section: Optimization and Energies Calculationsmentioning

confidence: 99%

A novel azo compound derived from ethyl-4-amino benzoate: synthesis, nonlinear optical properties and DFT investigations

et al. 2023

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“…Sometimes, the reactions are not feasible. However, tellurium tetrahalides undergo a substitution reaction with arylmercuric chloride with a high yield of aryltellurium trihalide [8,9].…”

Section: Introductionmentioning

confidence: 99%

New Mercurated and Tellurated Sulpha Compounds: Synthesis, Invitro Anticancer Study and DFT Calculation.

2021

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The current study includes mercuration and telluration of some sulpha compounds; these compounds were prepared by reaction of 4-aminobenzenesulfonic acid and 4,4'-sulfonyldianiline with mercuric(II) acetate reagent to produce Arylmercuric(II)chloride, which was subjected to transmetallation reactions by using TeBr4 to form the Aryltellurium(IV) tribromide. Additionally, the reactions between (2-amino-5-sulfophenyl)mercury(II) chloride and 3,4-dihydroxybenzaldehyde on one hand, and 4,4'-sulfonylbis[2-chloromercuric aniline] with benzaldehyde, on the other, produce mercurated sulpha compounds containing azomethine-group. These obtained compounds react with TeBr4 to form new tellurated sulpha compounds containing azomethine-group. These newly created compounds were subjected to various analyses, including C.H.N.S analysis, proton-NMR, FT-IR, and Carbon-13 NMR. The synthesised compounds were tested for cytotoxicity using in-vitro analyses on two human cancer cell lines, PC3 (prostate cancer cell) and T24 (bladder cancer cell). The prepared organotellurium compounds are effective, especially 4 and 6 compounds. DFT calculations of HOMO and LUMO energy levels and certain quantum parameters indicate that the organomercury compounds are relatively stable and exhibit lesser reactivity when compared to their organotellurium counterparts. Additionally, theoretical results validate the results obtained by the measurement of cancer effectiveness.

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Section: Introductionmentioning

confidence: 99%

“…Density functional theory (DFT) is used to examine the electronic properties and molecular structure of chemical compounds [22]. The DFT deals with the electron density rather than the wave function [22,23]. But, the wave function assumes spatial variables and the rotation coordinates are the same, where the positions of the nuclei are constant [24].…”

Section: Introductionmentioning

confidence: 99%

A new organotellurium compounds based on camphor, aniline and p-toluidine: preparation, characterization and theoretical study

Al-Saadawy

2021

Egypt. J. Chem.

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The present study involved the preparation of organomercury and organotellurium compounds derived from camphor and (2-amino-5-methylphenyl) mercury (II) chloride and their derivatives by a condensation reaction. Characterization of the studied compounds was carried out using infrared spectrum (IR), proton nuclear magnetic resonance spectrum ( 1 H NMR), and elemental analysis (C.H.N). The molecular structure of the organotellurium compounds was investigated using the density functional theory with hybrid functional (B3LYP) and the basis set 3-21G. Geometrical structure, HOMO surfaces, LUMO surfaces, and energy gap have been produced throughout the geometry optimization. The molecular geometry and contours for the organotellurium compounds were investigated throughout the geometrical optimization. The donor and acceptor properties have been studied by comparing the highest occupied molecular orbital energies (HOMO) of organotellurium compounds. The electronegativity, electrophilicity, Ionization potential, electron affinity, Chemical Hardness, and Chemical softness for the organotellurium compounds was calculated for the molecules under the study.

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Synthesis and Molecular Structure Study of New Organotellurium and Organomercury Compounds Based on 4-Bromonaphthalen-1-amine

Cited by 7 publications

References 27 publications

A novel azo compound derived from ethyl-4-amino benzoate: synthesis, nonlinear optical properties and DFT investigations

A novel azo compound derived from ethyl-4-amino benzoate: synthesis, nonlinear optical properties and DFT investigations

New Mercurated and Tellurated Sulpha Compounds: Synthesis, Invitro Anticancer Study and DFT Calculation.

A new organotellurium compounds based on camphor, aniline and p-toluidine: preparation, characterization and theoretical study

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