Electronic structure and spectroscopy of C60 nitroaryl radical adducts

Moghadam, Maryam Manafi; Zamani, Mehdi

doi:10.1016/j.comptc.2021.113185

Cited by 7 publications

(4 citation statements)

References 51 publications

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“…The HOMO orbital is an electron donor, and the LUMO orbital is an electron acceptor. 55 The difference between the energy levels of HOMO and LUMO orbitals (energy gap) from eq (E HOMO − E LUMO ) was calculated. Molecules with a smaller energy gap show that electrons are more easily excited.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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Schiff Base Complex of Copper Immobilized on Core–Shell Magnetic Nanoparticles Catalyzed One-Pot Syntheses of Polyhydroquinoline Derivatives under Mild Conditions Supported by a DFT Study

Rezayati,

Moghadam,

Naserifar

et al. 2024

Inorg. Chem.

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We synthesized a stable and reusable Schiff base complex of copper immobilized on core–shell magnetic nanoparticles [Cu(II)-SB/GPTMS@SiO2@Fe3O4] with simple, efficient, and available materials. A variety of characterization analyses including Fourier transform infrared (FT-IR), X-ray photoelectron spectroscopy (XPS), field-emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), Brunauer–Emmett–Teller (BET), thermogravimetric analysis (TGA), X-ray diffraction (XRD), vibrating-sample magnetometry (VSM), energy-dispersive X-ray spectrometry (EDX), and inductively coupled plasma (ICP) confirm that our synthesized nanocatalyst was obtained. The particle size distribution from the TEM image was obtained in the range of 42–55 nm. The existence of cupric species (Cu2+) in the catalyst was determined with XPS analysis and clearly indicated two peaks at 933.7 and 953.7 eV for Cu 2p3/2 and Cu 2p1/2, respectively. BET results showed that our catalyst synthesized with a mesoporous structure and with a specific area of 48.82 m2 g–1. After detailed characterization, the resulting nanocatalyst exhibited excellent catalytic performance for the explored catalytic reactions in the one-pot synthesis of polyhydroquinoline derivatives by the Hantzsch reaction of dimedone, ethyl acetoacetate, ammonium acetate, and various aldehydes under sustainable and mild conditions. The corresponding products 5a–l are achieved in yields of 88–97%. Additionally, density functional theory (DFT) calculations were carried out to investigate the electrostatic potential root (ESP), natural bond orbital (NBO), and molecular orbitals (MOs), drawing the reaction mechanism using the total energy of the reactant and product and the study of structural parameters.

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Section: ■ Results and Discussionmentioning

confidence: 99%

“…Electronic properties and the energy gap (Δ E ) are the information that we can obtain from the Frontier molecular orbital. The HOMO orbital is an electron donor, and the LUMO orbital is an electron acceptor . The difference between the energy levels of HOMO and LUMO orbitals (energy gap) from eq ( E HOMO – E LUMO ) was calculated.…”

Section: Resultsmentioning

confidence: 99%

Schiff Base Complex of Copper Immobilized on Core–Shell Magnetic Nanoparticles Catalyzed One-Pot Syntheses of Polyhydroquinoline Derivatives under Mild Conditions Supported by a DFT Study

Rezayati,

Moghadam,

Naserifar

et al. 2024

Inorg. Chem.

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“…The frontier molecular orbital provides us with information about the electronic properties and energy gap (Δ E ). The HOMO orbital acts as an electron source, while the LUMO orbital serves as an electron receptor . The calculation involved determining the energy gap between the HOMO and LUMO orbitals, denoted as (EHOMO–ELUMO) in the equation.…”

Section: Results and Discussionmentioning

confidence: 99%

“…Moreover, the blue and cyan regions are related to the positive electrostatic potential that indicates the repulsion of a proton by the nucleus. On the other hand, the red and yellow regions are related to the negative electrostatic potential that indicates the proton absorption by the total electron density in the molecule and is mainly on the oxygen atoms …”

Section: Results and Discussionmentioning

confidence: 99%

Functionalization of Magnetic UiO-66-NH₂ with a Chiral Cu(l-proline)₂ Complex as a Hybrid Asymmetric Catalyst for CO₂ Conversion into Cyclic Carbonates

Rezayati,

Morsali

2024

Inorg. Chem.

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Cu(L-proline) 2 ] via multifunctionalization strategies was designed and synthesized. One simple approach to chiralize an achiral MOF-structure that cannot be directly chiralized using a chiral secondary agent like 4-hydroxy-L-proline. Therefore, this chiral catalyst was synthesized with a simple and multistep method. Accordingly, Fe 3 O 4 @SiO 2 @UiO-66-NH 2 has been synthesized via Fe 3 O 4 modification with tetraethyl orthosilicate and subsequently with ZrCl 4 and 2-aminoterephthalic acid. The presence of the silica layer helps to stabilize the Fe 3 O 4 core, while the bonding between Zr 4+ and the −OH groups in the silica layer promotes the development of Zr-MOFs on the Fe 3 O 4 surface, and then the surfaces of the synthesized magnetic MOFs composite are functionalized with 1,2-dichloroethane and Cu(II) complex with 4-hydroxy-L-proline, [Cu(L-proline) 2 ] to afford the magnetically chiral nanocatalyst. Multiple techniques were employed to characterize this magnetically chiral nanocatalyst such as Fourier transform infrared (FT-IR), X-ray photoelectron spectroscopy (XPS), field-emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), energy-dispersive X-ray spectrometry (EDX), powder X-ray diffraction (PXRD), circular dichroism (CD), inductively coupled plasma (ICP), thermogravimetric analysis (TGA), vibrating-sample magnetometry (VSM), and Brunauer−Emmett−Teller (BET) analyses. Moreover, a magnetically chiral nanocatalyst shows the asymmetric CO 2 fixation reaction under solvent-free conditions at 80 °C and in ethanol under reflux conditions with up to 99 and 98% ee, respectively. Furthermore, the reaction mechanism was illustrated concerning the total energy of the reactant, intermediates and product, and the structural parameters were analyzed.

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Structural, electronic, nonlinear optical properties and spectroscopic study of noble metals doped C60 fullerene using M06-2X

Remougui

BRAHIMI

MOUMENI

et al. 2023

Computational and Theoretical Chemistry

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Electronic structure and spectroscopy of C60 nitroaryl radical adducts

Cited by 7 publications

References 51 publications

Schiff Base Complex of Copper Immobilized on Core–Shell Magnetic Nanoparticles Catalyzed One-Pot Syntheses of Polyhydroquinoline Derivatives under Mild Conditions Supported by a DFT Study

Schiff Base Complex of Copper Immobilized on Core–Shell Magnetic Nanoparticles Catalyzed One-Pot Syntheses of Polyhydroquinoline Derivatives under Mild Conditions Supported by a DFT Study

Functionalization of Magnetic UiO-66-NH₂ with a Chiral Cu(l-proline)₂ Complex as a Hybrid Asymmetric Catalyst for CO₂ Conversion into Cyclic Carbonates

Structural, electronic, nonlinear optical properties and spectroscopic study of noble metals doped C60 fullerene using M06-2X

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Electronic structure and spectroscopy of C60 nitroaryl radical adducts

Cited by 7 publications

References 51 publications

Schiff Base Complex of Copper Immobilized on Core–Shell Magnetic Nanoparticles Catalyzed One-Pot Syntheses of Polyhydroquinoline Derivatives under Mild Conditions Supported by a DFT Study

Schiff Base Complex of Copper Immobilized on Core–Shell Magnetic Nanoparticles Catalyzed One-Pot Syntheses of Polyhydroquinoline Derivatives under Mild Conditions Supported by a DFT Study

Functionalization of Magnetic UiO-66-NH2 with a Chiral Cu(l-proline)2 Complex as a Hybrid Asymmetric Catalyst for CO2 Conversion into Cyclic Carbonates

Structural, electronic, nonlinear optical properties and spectroscopic study of noble metals doped C60 fullerene using M06-2X

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Functionalization of Magnetic UiO-66-NH₂ with a Chiral Cu(l-proline)₂ Complex as a Hybrid Asymmetric Catalyst for CO₂ Conversion into Cyclic Carbonates