Synthesis, characterization and quantum chemical study of optoelectronic nature of ferrocene derivatives

Irfan, Ahmad; Al-Zeidaneen, Firas Khalil; Ahmed, Ishtiaq; Assiri, Mohammed A.; Ullah, Sami; Abbas, Ghulam

doi:10.1007/s12034-019-1992-0

Cited by 18 publications

(9 citation statements)

References 68 publications

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“…The injection (hole/electron) energy (HIE/EIE) for ligands and reference compounds to Au and Al electrodes were also probed. [ 39 ] In Al case, (EIE = − E LUMO − (ɸ of Al)) was projected as ascorbic acid (2.92 eV = −1.16 − (−4.08)) > gallic acid (2.45eV = −1.63 − (−4.08)) > indomethacin (1.92 eV = −2.16 − (−4.08)) > ( L 2 ) (1.85 eV = −2.23 − (−4.08)) > ( L 1 ) (1.84 eV = −2.24 − (−4.08)).…”

Section: Resultsmentioning

confidence: 99%

“…The η of a compound is interconnected with aromatic character. [ 39 ] The μ expresses the trend of electrons to discharge by the electronic environment. [ 46 ] The η also signifies scope for the barrier of the electronic cloud to distortion, and ω implies the stabilization energy for system, saturated by electrons from the exterior environment.…”

Section: Resultsmentioning

confidence: 99%

“…These findings also revealed that the ligands would have decent antioxidant aptitude, favorable to measure radical scavenging capacity. [ 72 ]…”

Section: Resultsmentioning

confidence: 99%

“…The injection (hole/electron) energy (HIE/EIE) for ligands and reference compounds to Au and Al electrodes were also probed. [39] In . One can recognize that the injection energy obstruction from ligand to electrode was minor in comparison with other reference compounds that revealed that in ligands, the hole and electron injection ability might be greater than other equivalents.…”

Section: Electronic Properties and Molecular Descriptorsmentioning

confidence: 99%

“…In order to examine the essence of the interaction, active sites, and pharmacological activities of molecules, the density functional-based descriptors have become S C H E M E 1 Synthetic design of new sulfonamide-based ligands and their metal complexes critical to enhance the understanding of quantitative structural-activity relationships (QSARs). [39] In order to explore biological and pharmacological aspects, it has been important to highlight the active sites explored in the study on various molecular systems such as frontier molecular orbitals (FMOs), electron affinity (EA), ionization potential (IP), and molecular electrostatic potential (MEP) surfaces. During the present study, descriptors of global reactivity, for example, chemical potential (μ), electronegativity (β), electrophilicity index (ω), chemical durability (μ), and softness (S), have been studied.…”

Section: Introductionmentioning

confidence: 99%

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Design, facile synthesis, spectroscopic characterization, and medicinal probing of metal‐based new sulfonamide drugs: A theoretical and spectral study

Hassan

Sumrra

Raza

et al. 2020

Applied Organom Chemis

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Sulfonamide core‐based new ligands 4‐{[(2,4‐dihydroxyphenyl)methylidene]amino}benzene‐1‐sulfonamide as (L1) and 4‐[(2,4‐dihydroxyphenyl)methylidene]amino‐N‐(5‐methyl‐1,2‐oxazol‐3‐yl)benzene‐1‐sulfonamide as (L2) have been synthesized through condensation response and were characterized by their UV–Vis, FT‐IR, 1H NMR, 13C NMR, mass spectrometry, and elemental analyses. The ligands were reacted with transition metals (V, Fe, Co, Ni, Cu, and Zn) to synthesize the metal complexes (1)–(12). The metal complexes were also characterized, based on their physical (color, solubility, yield and melting point, conductance, magnetic), spectral (UV–Vis, FT‐IR, LC–MS), and microanalytical (elemental) data. The bidentate ligands were coordinated with transition metal salts by exploiting the azomethine nitrogen and the hydroxyl group oxygen. The electronic spectra for the metal complexes suggested them to have square‐pyramidal geometry for their vanadyl complexes whereas all the remaining complexes to be octahedral. The optimized geometries of the ligands at their ground state energies were studied through density functional approach at the B3LYP/6‐31G** level. The electronic, molecular electrostatic potential (MEP), and chemical descriptive properties were also explored by first‐principle insights. A clear intramolecular charge transfer was witnessed by occupied molecular orbitals (HOMO) to unoccupied molecular orbitals (LUMO). In addition, all the products were then tested for their antimicrobial potential against four bacterial (Staphylococcus aureus, Bacillus subtilis, Escherichia coli, and Klebsiella pneumoniae) and two fungal (Aspergillus flavus and Aspergillus niger) species. The synthetic products were also tested for their antioxidant and enzyme inhibition properties that gave the excellent results implying their bioactive nature. The screening results revealed the metal complexes to have enhanced bioactive actions in comparison with their respective ligands.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

“…These findings also revealed that the ligands would have decent antioxidant aptitude, favorable to measure radical scavenging capacity. [ 72 ]…”

Section: Resultsmentioning

confidence: 99%

Section: Electronic Properties and Molecular Descriptorsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%