Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters

Kanhounnon, Wilfried G.; Kuevi, Urbain A.; Kpotin, Gaston A.; Koudjina, Simplice; Houngue, Alice Kpota; Atohoun, Guy Y. S.; Mensah, Jean-Baptiste; Badawi, Michaël

doi:10.1007/s00894-019-4086-4

Cited by 11 publications

(16 citation statements)

References 30 publications

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“…The spectrum shows an IR band at 1023, potentially associated with the O‐furan [ν(C–O–C) furan ] stretching vibration. Upon the complex development, the O‐furan position undergoes a shift toward low wavenumbers 70–75 . These findings support the furan oxygen atom coordination into the selected metal (III) ions.…”

Section: Resultssupporting

confidence: 65%

“…Table 1 depicts the analytical and elemental analysis data of these complexes. The data showed that the nano‐sized Cr (III), Fe (III), Ru (III), and Ir (III) complexes exhibited molar conductance readings in DMF at about 1.25–1.74 Ω −1 cm 3 mol −1 , implying less electrolytic character 70–75 …”

Section: Resultsmentioning

confidence: 99%

“…In the IR spectra of the prepared metal (III) complexes, two bands emerge at 334–338 and 292–296 cm −1 . These are likely indicative of νM–O and νM–N bands, respectively 70–75 …”

Section: Resultsmentioning

confidence: 99%

“…4 T 1 g) transitions, conforming the octahedral pattern. [70][71][72][73][74][75] The magnetic moment value of Fe (III) complex μ eff. 5.93 BM, [70][71][72][73][74][75] which agrees to five unpaired electrons and shows the octahedral configuration.…”

Section: Nano-sized Metal (Iii) Complexes Characterizationmentioning

confidence: 99%

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New Schiff's base derivative and their nano‐sized Cr (III), Fe (III), Ru (III), and Ir (III) complexes: Preparation, DFT, characterization, bio‐catalytic, DNA interactions, cytotoxicity, and docking studies

Almashnowi,

Alamier,

Alaghaz

et al. 2024

Applied Organom Chemis

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Nano‐sized trivalent metal complexes of Cr (III), Fe (III), Ru (III), and Ir (III) were synthesized and characterized of the form [M (FMAVIEP)Cl2] where FMAVIEP = ligand (C14H11N2O2) and M = Cr (III), Fe (III), Ru (III), and Ir (III). Several spectral techniques studies were used to assess our trivalent metal complexes. The trivalent metal complexes' XRD results revealed sharp and intense diffraction peaks, signifying their crystalline properties at nanoscale particle size. Further evidence was obtained from images captured through techniques such as SEM, TEM, energy‐dispersive X‐ray, and AFM. These images confirmed the homogeneous distribution of the trivalent metal complexes over the surface of the complex. DFT studies were used to study the nano‐sized metal (III) complexes via the DFT\B3LYP computational approach, employing a 6–311G* correlation consistent basis set. The energy gap of synthesized complexes was inspected. The obtained data exhibited a strong correlation with the experimental ones, implying the bio‐efficiency of the Ru (III) complex. The absorption measurements for the nano‐sized complexes' interaction with CT‐DNA signify that nano‐sized metal (III) complexes bind through an intercalation mechanism. This conclusion is supported by the observed intrinsic binding constant (Kb) 3.33 × 105–5.84 × 105 M−1.

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Section: Resultssupporting

confidence: 65%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Nano-sized Metal (Iii) Complexes Characterizationmentioning

confidence: 99%

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New Schiff's base derivative and their nano‐sized Cr (III), Fe (III), Ru (III), and Ir (III) complexes: Preparation, DFT, characterization, bio‐catalytic, DNA interactions, cytotoxicity, and docking studies

Almashnowi,

Alamier,

Alaghaz

et al. 2024

Applied Organom Chemis

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“…Kondisi yang diterapkan dalam teknik upgrading tersebut adalah 4%v/v surfaktan, rasio bio-oil terhadap biodisel sebesar 4:6 (v/v), kecepatan pengadukan sebesar 1.200 rpm selama 15 menit pada temperatur 30 o C. Meskipun pembentukan emulsi merupakan teknik upgrading biooil yang sederhana, namun teknik ini membutuhkan biaya yang tinggi untuk surfaktan dan memiliki konsumsi energi yang tinggi. Selain itu, teknik ini juga tidak mampu menghilangkan komponenkomponen dalam bio-oil yang tidak dikehendaki (Kanhounnon et al, 2019). Dengan begitu, teknik ini kurang dapat diaplikasikan dalam skala yang besar.…”

Section: Upgrading Bio-oilunclassified

Zeolit Alam Indonesia Sebagai Kandidat Katalis Asam Padat Yang Unggul Untuk Proses Upgrading Bio-Oil Melalui Teknik Esterifikasi

Kadarwati¹,

Annisa²,

Apriliani³

2022

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Isu lingkungan dan ketersedian bahan bakar berbasis fosil yang semakin menipis mendorong upaya-upaya eksplorasi sumbersumber energi baru terbarukan yang bersifat lebih ramah lingkungan. Biomassa sebagai salah satu sumber energi terbarukan sangat potensial untuk dieksplorasi dan dikonversi menjadi bahan bakar cair melalui proses pirolisis menjadi bio-oil. Namun sayangnya, bio-oil tidak dapat langsung digunakan sebagai bahan bakar mesin berteknologi tinggi, seperti mesin kendaraan bermotor, diantaranya karena keasamannya yang tinggi, bersifat tidak stabil dan nilai kalor yang rendah. Upaya peningkatan kualitas bio-oil terus diteliti dan dikembangkan. Beberapa proses upgrading bio-oil seperti pembentukan emulsi dan penambahan pelarut, hydrocracking, hydrotreatment, steam reforming, dan reaksi dalam supercritical fluids telah diteliti dan dikembangkan. Esterifikasi merupakan salah satu teknik upgrading bio-oil yang sederhana, murah dan cukup efektif untuk meningkatkan kualitas bio-oil. Pada bab ini, upgrading bio-oil melalui teknik esterifikasi katalitik didiskusikan secara rinci. Beberapa katalis baik homogen maupun heterogen yang digunakan dalam proses esterifikasi biooil baik bio-oil riil maupun senyawa-senyawa model juga dijelaskan. Selain itu, penggunaan katalis berbasis zeolit yang terfokus pada zeolit alam Indonesia dikaji potensi dan keunggulannya secara mendalam.

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Elimination of Thiophenic Compounds by Cycloaddition with Ethylene for an Efficient Purification of Fuels: A DFT Study

et al. 2020

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Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters

Cited by 11 publications

References 30 publications

New Schiff's base derivative and their nano‐sized Cr (III), Fe (III), Ru (III), and Ir (III) complexes: Preparation, DFT, characterization, bio‐catalytic, DNA interactions, cytotoxicity, and docking studies

New Schiff's base derivative and their nano‐sized Cr (III), Fe (III), Ru (III), and Ir (III) complexes: Preparation, DFT, characterization, bio‐catalytic, DNA interactions, cytotoxicity, and docking studies

Zeolit Alam Indonesia Sebagai Kandidat Katalis Asam Padat Yang Unggul Untuk Proses Upgrading Bio-Oil Melalui Teknik Esterifikasi

Elimination of Thiophenic Compounds by Cycloaddition with Ethylene for an Efficient Purification of Fuels: A DFT Study

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