Theoretical insight into the mechanism and selectivity of the [3 + 2] cycloaddition reaction of N-methyl-1-phenylmethanimine oxide and bicyclopropylidene from the MEDT perspective

Mohammad‐Salim, Haydar A.; Julián-Ortiz, Jesús Vicente de

doi:10.1007/s11224-023-02206-z

Cited by 1 publication

(1 citation statement)

References 62 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Methylene blue was drawn by the use of Avogadro software , and geometrically optimized using MOPAC2016 via the PM6 semiempirical model. The MOPAC output was optimized via the use of Gaussian’16 software via the use of B3LYP/6-311+G(d,p) − level of theory. The highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) and their energies and the Mulliken charges and NPA charges were extracted using the Gauss view program…”

Section: Results and Discussionmentioning

confidence: 99%

Adsorption of Methylene Blue Dye and Analysis of Two Clays: A Study of Kinetics, Thermodynamics, and Modeling with DFT, MD, and MC Simulations

Sellak,

Bensalah,

Ouaddari

et al. 2024

ACS Omega

View full text Add to dashboard Cite

The purpose of this research was to learn more about the primary and secondary properties of Moroccan natural clay in an effort to better investigate innovative adsorbents and gain access to an ideal adsorption system. Scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy analysis (SEM-EDX) and X-ray fluorescence were employed for identification. SEM revealed clay grains, including tiny particles and unevenly shaped sticks. First-and second-order rate laws, representing two distinct kinetic models, were applied in the kinetic approach. Adsorption of dye MB onto natural clay was studied, and the results agreed with the 2 s order model. The significant correlation coefficients support the inference that the adsorption process was governed by the Langmuir model. Subsequent DFT analyses demonstrated that the methylene blue dye's HOMO and LUMO surfaces are dispersed across most of the dye's components, pointing to a strong interaction with the clay. To determine how the dye might be adsorbed onto the clay, we employed quantum descriptors to locate its most nucleophilic and electrophilic centers. Endothermic reactions are evident during the MB adsorption process on clay, as indicated by the positive values of ΔH 0 and ΔS 0 (70.49 kJ mol −1 of RC and 84.19 kJ mol −1 of OC and 10.45 J mol −1 K −1 of RC and 12.68 mol −1 K −1 of OC, respectively). Additionally dye molecules on the adsorbent exhibit a higher order of distribution than in the solution, indicating that the adsorption process is spontaneous.

show abstract