Synthesis, growth, structural, spectroscopic, optical, thermal, DFT, HOMO–LUMO, MEP, NBO analysis and thermodynamic properties of vanillin isonicotinic hydrazide single crystal

Buvaneswari, M.; Santhakumari, R.; Usha, C.; Jayasree, Ramapurath S.; Sagadevan, Suresh

doi:10.1016/j.molstruc.2021.130856

Cited by 67 publications

(30 citation statements)

References 17 publications

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“…[45,46] Meanwhile, the stretching vibrations of aromatic ÀCH and ÀCH 2 bands are observed at 3050 and 2982, 2920 cm À1 , respectively. [37,47] The ligand spectrum reveals a medium characteristic band at 1446 cm À1 , attributed to ÀCH 2 deformation [44,48] (Table 2).…”

Section: Infrared Spectral Studiesmentioning

confidence: 99%

Spectral studies, thermal investigations, and anticancer activity of some divalent metal complexes derived from 2‐(4‐bromophenylamino)acetohydrazide ligand

Emara

El‐Sayed

Khalaf‐Allah

et al. 2022

Applied Organom Chemis

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A series of biologically active metal complexes was yielded from the reactions of 2‐(4‐bromophenylamino)acetohydrazide ligand (HL) with Co(II), Ni(II), Cu(II), Cd(II) chlorides, CuBr2, Cu(CH3COO)2, and Cu(ClO4)2 salts. The structure and stereochemistry of the afforded complexes were elucidated by means of elemental analyses, molar conductance, magnetic susceptibility, thermal analyses (TG/DTG), and spectral techniques (mass, IR, UV‐Vis, and 1H NMR). Elemental analyses along with molar conductance data demonstrated that all metal complexes are nonelectrolyte and were formed with 1L:1M, 1L:2M, and 2L:1M stoichiometry. IR spectral data provided an evidence for the neutral bidentate behavior of the hydrazide ligand toward metal ions via carbonyl oxygen and amino nitrogen atoms (ON donor). Magnetic susceptibility along with electronic absorption spectral results authenticated that all complexes have an octahedral geometry except, CuCl2 complex (3), which possessed a square planar one. The hydrazide ligand and some of its synthesized metal complexes were screened in vitro for their antitumor and apoptotic activity. The results showed that CuBr2 complex (4) has promising anticancer activities against breast MCF7, liver HepG2, and colorectal HCT 116 cancerous cells through induction of proapoptotic gene (Bax) and inhibit the antiapoptotic gene (Bcl‐2), thus increase the Bax/Bcl‐2 ratio. Moreover, these newly synthesized compounds were most potent and can be used as a therapeutic chemoprevention against these cancerous cells compared with doxorubicin (DOX), the currently available anticancer drug against solid tumors.

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Section: Infrared Spectral Studiesmentioning

confidence: 99%

Spectral studies, thermal investigations, and anticancer activity of some divalent metal complexes derived from 2‐(4‐bromophenylamino)acetohydrazide ligand

Emara

El‐Sayed

Khalaf‐Allah

et al. 2022

Applied Organom Chemis

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“…Values of standard free energy of adsorption, ΔG * ads and equilibrium constant k were obtained from the reciprocal of the intercept of Fig. 12a -b according to equation 20 [9].…”

Section: Thermodynamic Resultsmentioning

confidence: 99%

Computational and Electrochemical Study of Pyrantel as Alternative Green Corrosion Inhibitor of S275JR Mild Steel and 1100-H14 Aluminum Alloys in H2SO4 Acidic Environment

Ugi

Nandi

2022

Preprint

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The study on Recycling and application of Pyrantel as alternative corrosion inhibitor of S275JR mild steel and 1100-H14 aluminum alloys in 1 M H2SO4 acid environment was investigated adopting different experimental methods including weight loss, hydrogen evolution (gasometric), electrochemical impedance spectroscopic, potentiodynamic polarization and computational (quantum chemical calculations and molecular dynamic simulation) methods It was observed that pyrantel was a good inhibitor for both metals but with more inhibition on the 1100-H14 – type aluminum. Inhibition efficiency was recorded between 42.5% and 95.2% for aluminum at concentrations of 500 ppm and 1500 ppm respectively while 30.0% and 72.5% was recorded for S275JR mild steel at same concentrations as aluminum. This high inhibition efficient was attributed to the strong adsorption of the molecules on both metal surfaces. This result was in agreement with those of gasometric experiment. Electrochemical impedance showed higher and increasing values of charge transfer resistance and decreasing values for the double layer capacitance which indicated a better inhibition. From quantum calculations, the EHOMO values was higher than that of the ELUMO while the energy gap was calculated to be 1.9 with binding energy of 132.9. An indication that absorption was very strong and pyrantel is a good inhibitor. The data were in agreement with Langmuir adsorption isotherm as the correlation coefficient values were approximately unity indicating a physical adsorption and hence adsorption consists entirely of a monolayer at the surface.

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“…88 The basic unit structure of P1 was optimized by using the Gaussian 09 Gauss view program. 89 The HOMO sites localized on the TPA unit and the LUMO sites were mainly localized on the triazine unit (Fig. S6, ESI †).…”

Section: Solvatochromismmentioning

confidence: 99%

Multi-stimuli distinct responsive D–A based fluorogen oligomeric tool and efficient detection of TNT vapor

et al. 2022

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Synthesis, growth, structural, spectroscopic, optical, thermal, DFT, HOMO–LUMO, MEP, NBO analysis and thermodynamic properties of vanillin isonicotinic hydrazide single crystal

Cited by 67 publications

References 17 publications

Spectral studies, thermal investigations, and anticancer activity of some divalent metal complexes derived from 2‐(4‐bromophenylamino)acetohydrazide ligand

Spectral studies, thermal investigations, and anticancer activity of some divalent metal complexes derived from 2‐(4‐bromophenylamino)acetohydrazide ligand

Computational and Electrochemical Study of Pyrantel as Alternative Green Corrosion Inhibitor of S275JR Mild Steel and 1100-H14 Aluminum Alloys in H2SO4 Acidic Environment

Multi-stimuli distinct responsive D–A based fluorogen oligomeric tool and efficient detection of TNT vapor

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