FT-IR vibrational spectrum and DFT:B3LYP/6-31G and B3LYP/6-311G structure and vibrational analysis of glycinate–guanidoacetate nickel (II) complex: [Ni(Gly)(Gaa)]

Ramos, J.M.; Versiane, O.; Felcman, Judith; S, Claudio A. Téllez

doi:10.1016/j.saa.2008.09.026

Cited by 46 publications

(13 citation statements)

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“…Finally, the spectrum of original NiC 2 O 4 .2H 2 O shows an absorption band at 336 cm À 1 assigned to δ(NiÀ OÀ C) in oxalate compounds. [32] Two sharp bands at 2365 and 2347 cm À 1 appeared in all recorded spectra, for all samples herein, due to ν as of a mixture of physisorbed and gaseous CO 2 over the KBr disc. [33] The spectrum of NiO, that produced by calcination at 400°C shows two bands at 443 cm À 1 (sharp and strong) and 667 cm À 1 (weak band) correspond to NiÀ O vibrations modes.…”

Section: X-ray Powder Diffraction (Xrd) and Ftir Analysesmentioning

confidence: 92%

Boosting NiO Catalytic Activity by x wt % F‐ions and K₂O for the Production of Methyl Ethyl Ketone (MEK) via Catalytic Dehydrogenation of 2‐Butanol

et al. 2021

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Herein, the synthesis of pure and modified mesoporous nanocrystalline NiO is reported. The catalyst was modified with different wt % F-ions or K 2 O and used to produce Methyl ethyl ketone (MEK) as a potential fuel/solvent. XRD analysis of the promoted catalysts confirmed the formation of Ni-metal covered by the host oxide, compared with pure NiO, especially for the promoted catalysts with x wt % F-ions. CO 2 -TPD results demonstrated the existence of different basic sites over these catalysts with varying strength. The catalytic conversion of sec-butanol (SB) into MEK over the parent NiO catalyst showed 52 % and 76.8 % conversion of SB at 250 and 275°C, respectively, with higher selectivity to MEK > 96 %. Among the promoted catalysts, NiO-10 wt % F À and NiO-1 wt % K 2 O catalysts showed 99 and 95 % conversion, respectively, with retaining the MEK selectivity of � 96 %. The catalytic activity, of the most active catalysts, was correlated with the presence of Ni/NiO interfaces, different types of basic sites, especially strong basic sites, and the surface area and porosity measurements.

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Section: X-ray Powder Diffraction (Xrd) and Ftir Analysesmentioning

confidence: 92%

Boosting NiO Catalytic Activity by x wt % F‐ions and K₂O for the Production of Methyl Ethyl Ketone (MEK) via Catalytic Dehydrogenation of 2‐Butanol

et al. 2021

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“…1 shows a diagram of species distribution as a function of pH. The synthesis conditions for the low solubility of H 3 GAA were determined based on the crossing of Ni(OH) 2 solubility curve with the curve on species distribution diagram for H 3 GAA. Temperature was maintained below 47°C to avoid H 3 proportion of 2 mmols of H 3 GAA (0.2342 g) in 50 ml of water.…”

Section: Experimental Synthesis Of the Bis(guanidoacetate)nickel(ii) mentioning

confidence: 99%

“…The importance of divalent nickel in biological and bioinorganic compounds was summarized in previous papers [1][2][3] . In Ref.…”

Section: Introductionmentioning

confidence: 99%

Untitled

Ramos¹,

Cruz²,

Costa³

et al. 2011

ScienceAsia

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Theoretical and experimental band assignments for the Fourier transform infrared spectrum of the [Ni(GAA) 2 ] · 2 H 2 O (bis(guanidoacetate)nickel(II) complex) trans isomer has been made based on the DFT: B3LYP/6-311G(d,p) procedure, second derivative spectrum, and band deconvolution analysis. Bond orbital analysis was used to determine the effect of electronic delocalization involving Ni−O and Ni−N bonds and their neighbour groups. Also, natural bond orbital analysis was extended to Ni−O and Ni−N interactions, indicating in both cases that the sp 2.01 d 1.01 Ni(II) hybridization is adequate for the planar structure around the Ni(II) cation. The calculated infrared spectrum, based on the proposed geometrical structure of the trans bis(guanidoacetate)nickel(II) complex without crystallization water, shows an excellent agreement with the experimental spectrum, and matches better than the calculated spectra for the [Ni(GAA)2] cis isomer. The calculated energy for the [Ni(GAA)2] trans isomer complex is 21.75 kcal/mol more stable than that of the cis isomer.

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“…[ 19 ] The plausible molecular structures of the free ligands are optimized to their minimum energy configurations by the density functional theory (DFT) using Gaussian 09 modeling software package with the basis set B3LYP/6‐31G without restricting the symmetry. [ 20 ]…”

Section: Methodsmentioning

confidence: 99%

New pyrazole‐4‐carbothioamide‐based metal complexes: Synthesis, spectral characterization, computational, antimicrobial, and antitumor investigations

Ramadan

Elsamra

Bondock

2020

Applied Organom Chemis

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A series of 5‐hydroxy‐4‐(N‐substituted carbothioamide) pyrazole derivatives (HL1–HL5) and their iron(III), nickel(II), and copper(II) complexes have been synthesized. Structural elucidations of the isolated ligands and their complexes are basically accomplished by FT‐IR, 1H NMR, 13C NMR, UV–Vis, ESR, MS, and thermogravimetric analysis (TGA). The analytical data propose the stoichiometries 1:3 (M:L) for Fe(III) and 2:3 for both Ni(II) and Cu(II) complexes. The spectral data substantiate the bidentate coordination mode for all ligands towards metal ions via S and O atoms of CS of the carbothioamide group at pyrazole‐C4 and OH group at C(5) where deprotonation occurs from the enolic tautomer on chelation. Likewise, bidentate pattern of a bridged acetate group is confirmed in the case of Ni(II) and Cu(II) complexes. The magnetic moment values validate high spin octahedral geometry for Fe(III) complexes whereas the diamagnetic feature of Ni(II) complexes is in conformity with the square planar symmetry of low spin state. ESR spectra of all Cu(II) complexes support their existence in distorted square planar geometry with a considerable electron exchange between two copper ion centers of dinuclear type. TGA and DTG analysis of six complexes display their considerable thermal stability. Besides, the in vitro biological screening effects of some selected compounds are tested against various human pathogen microorganisms. Among the ligands, HL5 exhibits the greatest antibacterial activity against two Gram‐positive species (Bacillus subtilis and Staphylococcus aureus) and one Gram‐negative (Proteus vulgaris) in comparison with gentamicin drug. Furthermore, IC50 values of [Cu2(L5)3(OAc)] complex reveal its significant anticancer activity against the three tumor cell lines HCT‐116, MCF‐7, and HepG‐2 compared with imatinib and cisplatin as positive controls. Finally, the optimized structures of all ligands and their molecular electrostatic potential surfaces are established by utilizing density functional theory (DFT).

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FT-IR vibrational spectrum and DFT:B3LYP/6-31G and B3LYP/6-311G structure and vibrational analysis of glycinate–guanidoacetate nickel (II) complex: [Ni(Gly)(Gaa)]

Cited by 46 publications

References 17 publications

Boosting NiO Catalytic Activity by x wt % F‐ions and K₂O for the Production of Methyl Ethyl Ketone (MEK) via Catalytic Dehydrogenation of 2‐Butanol

Boosting NiO Catalytic Activity by x wt % F‐ions and K₂O for the Production of Methyl Ethyl Ketone (MEK) via Catalytic Dehydrogenation of 2‐Butanol

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New pyrazole‐4‐carbothioamide‐based metal complexes: Synthesis, spectral characterization, computational, antimicrobial, and antitumor investigations

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FT-IR vibrational spectrum and DFT:B3LYP/6-31G and B3LYP/6-311G structure and vibrational analysis of glycinate–guanidoacetate nickel (II) complex: [Ni(Gly)(Gaa)]

Cited by 46 publications

References 17 publications

Boosting NiO Catalytic Activity by x wt % F‐ions and K2O for the Production of Methyl Ethyl Ketone (MEK) via Catalytic Dehydrogenation of 2‐Butanol

Boosting NiO Catalytic Activity by x wt % F‐ions and K2O for the Production of Methyl Ethyl Ketone (MEK) via Catalytic Dehydrogenation of 2‐Butanol

Untitled

New pyrazole‐4‐carbothioamide‐based metal complexes: Synthesis, spectral characterization, computational, antimicrobial, and antitumor investigations

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Boosting NiO Catalytic Activity by x wt % F‐ions and K₂O for the Production of Methyl Ethyl Ketone (MEK) via Catalytic Dehydrogenation of 2‐Butanol

Boosting NiO Catalytic Activity by x wt % F‐ions and K₂O for the Production of Methyl Ethyl Ketone (MEK) via Catalytic Dehydrogenation of 2‐Butanol