DFT investigation on hydrogen bonding in cyclohexane-1,2,3,4,5-pentol crystal structure

Belanzoni, Paola; Carvalho, Paulo S.; Theodoro, Jahyr E.; Thiemann, Otávio Henrique; Ellena, Javier; Napolitano, Hamilton B.

doi:10.1134/s0022476614080290

Cited by 4 publications

(2 citation statements)

References 33 publications

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“…The UV-visible spectrum of the Schiff base ligand showed sharp peak at 276 nm that corresponding to π-π* transitions within the phenyl and azomethine groups [50][51][52][53][54][55]. This peak was found in the complexes at270 nm indicated the participation of azomethine group in coordination.…”

Section: Uv-visible Spectra Of the Ligand And Its Metal Complexesmentioning

confidence: 99%

Synthesis, spectroscopic, DFT and docking studies, molecular structure of new Schiff base metal complexes

Zayed

2021

Egypt. J. Chem.

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A Schiff base ligand (H2L) and its complexes have been synthesized and characterized by analytical tools, spectral (IR and 1 H NMR), molar conductivity and magnetic moment measurements. The thermal analysis (TG) technique is studied within the temperature range from room temperature to 1000 0 C. The IR spectra pointed out that the ligand (H2L) coordinated to the metal ions through two nitrogen and four oxygen atoms in a neutral mode. The structural formula of the synthesized Schiff base ligand was optimized using Gaussian09 program where the energy gaps and other important theoretical parameters were calculated applying the DFT/B3LYP method. In vitro biological activities of the Schiff base ligand (H2L) and its metal complexes were screened against Gram(+) bacteria (Bacillis subtilis and Staphylococcus aureus) and Gram(-) bacteria (Escherichia coli and Pseudomonas aeruginosa) using agar diffusion method. The results illustrated that the synthesized complexes are biologically active than the Schiff base ligand. Molecular docking study was carried out between the Schiff base ligand and crystal structure of Escherichia Coli, crystal structure of Staphylococcus Aureus, crystal structure of Bacillus subtilis and crystal structure of P. aeruginosa.

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Section: Uv-visible Spectra Of the Ligand And Its Metal Complexesmentioning

confidence: 99%

Synthesis, spectroscopic, DFT and docking studies, molecular structure of new Schiff base metal complexes

Zayed

2021

Egypt. J. Chem.

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“…[ 53 ] The spectrum of complexes revealed medium and week bands in the range of 515–541 cm −l and 420–432 cm −l , which corresponded to ν (MO) and ν (MN) stretching vibrations, respectively. [ 54–57 ] …”

Section: Resultsmentioning

confidence: 99%

Structural characterization, spectroscopic studies, and molecular docking studies on metal complexes of new hexadentate cyclic peptide ligand

Moustafa

Sabry

Zayed

et al. 2021

Applied Organom Chemis

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New cyclic peptide ligand (L), 4,7,17,20‐tetrabenzyl‐2,5,8,16,19,22‐hexaoxo‐3,6,9,15,18,21‐hexaaza‐1(1,3)‐benzenacyclodocosaphane‐10‐carboxylic acid (BOABCA), was prepared using the recommended method. The ligand (L) and its complexes have been proven by using elemental analyses, molar conductivity, and magnetic moment measurements. The structural properties of the title compounds were explored using spectroscopy (1H NMR, ultraviolet [UV]–visible, and Fourier transform infrared [FT‐IR]) and mass spectrometry. The thermal decomposition of the ligand and its complexes are measured by thermal analysis (thermogravimetry [TG] and derivative thermogravimetry [DTG]) technique. The ligand (L) acts as neutral hexadentate with NNOOOO coordination sites and coordinating to the metal ions via the two nitrogen and four oxygen atoms. Bond lengths, bond angles, and quantum chemical characteristics have been established for the ligand and its complexes. The scanning electron microscope (SEM) analysis confirmed the presence of Fe(III) and Ni(II) complexes in nanostructure. The structural formula for the examined cyclic peptide ligand was optimized using Gaussian09 program. The energy gaps and other relevant theoretical parameters were computed applying the DFT/B3LYP technique. Antibacterial properties of the BOABCA ligand (L) and its transition metal complexes have been evaluated. In vitro biological properties for BOABCA ligand (L) and its transition metal complexes were carried out against Gram(+) bacteria (Bacillis subtilis and Staphylococcus aureus) and Gram(−) bacteria (Escherichia coli and Pseudomonas aeruginosa) employing agar diffusion method. The results showed that title compounds are biologically active than the parent BOABCA ligand. Molecular docking has shown favorable interaction between the title compounds and crystal structure of 3t88‐E. coli, 3ty7‐S. aureus, 5h67‐B. subtilis, and 5i39‐P. aeruginosa receptors.

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Substitution effect on a hydroxylated chalcone: Conformational, topological and theoretical studies

Custódio

Vaz

Andrade

et al. 2017

Journal of Molecular Structure

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DFT investigation on hydrogen bonding in cyclohexane-1,2,3,4,5-pentol crystal structure

Cited by 4 publications

References 33 publications

Synthesis, spectroscopic, DFT and docking studies, molecular structure of new Schiff base metal complexes

Synthesis, spectroscopic, DFT and docking studies, molecular structure of new Schiff base metal complexes

Structural characterization, spectroscopic studies, and molecular docking studies on metal complexes of new hexadentate cyclic peptide ligand

Substitution effect on a hydroxylated chalcone: Conformational, topological and theoretical studies

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