Results 21 to 30 of about 11,091,979 (254)

Unveiling the Lewis Acid Catalyzed Diels–Alder Reactions Through the Molecular Electron Density Theory

Molecules, 2020
The effects of metal-based Lewis acid (LA) catalysts on the reaction rate and regioselectivity in polar Diels–Alder (P-DA) reactions has been analyzed within the molecular electron density theory (MEDT).
Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez   +2 more
doaj   +1 more source

The Potential Role of Addition Coupled Electron Transfer (ACET) in Single Atom Catalysis: The Hydrogen Transfer from Metalloporphyrin to Imine is an ACET [PDF]

, 2022
The formal hydrogen transfer from single atom catalyst to unsaturated compounds is of great interest in the catalysis research. With the hydrogen transfer from metalloporphyrin hydride (MPcH, M = Fe, Co) to imines as an example, we have shown that this ...
Aqeel A., Hussein, Yumiao, Ma, Aqeel A. Hussein, Yumiao Ma   +3 more
core   +1 more source

A Molecular Electron Density Theory Study of the [3+2] Cycloaddition Reaction of Pseudo(mono)radical Azomethine Ylides with Phenyl Vinyl Sulphone

Organics, 2022
The [3+2] cycloaddition (32CA) reaction of an azomethine ylide (AY), derived from isatin and L-proline, with phenyl vinyl sulphone has been studied within Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311G(d,p) level. ELF topological analysis
Mar Ríos-Gutiérrez, Assem Barakat, Luis R. Domingo   +2 more
doaj   +1 more source

Charge carrier dynamics in semiconductor–cocatalyst interfaces: influence on photocatalytic activities [PDF]

RSC Applied Interfaces
Electron transfer dynamics at semiconductor–cocatalyst interfaces are critical for efficient solar fuel generation, including water splitting, pollutant degradation, CO2 reduction, and N2 fixation.
Dipendu Sarkar, Jishu Pramanik, Soumita Samajdar, Maitrayee Biswas, Srabanti Ghosh   +4 more
doaj   +1 more source

Theoretical Study of Xanthone Derivative Corrosion Inhibitors Using Density Functional Theory (DFT)

Jurnal Kimia Valensi, 2020
The potential corrosion inhibitor properties of xanthone compounds and its derivatives (gartanin, 8-desoxygartanin, α-mangostine, and β-mangostine) can be demonstrated through Density Functional Density Theory (DFT) at the theoretical level B3LYP/6-31G(d,
Fitria Ramadhani, Emriadi Emriadi, Syukri Syukri   +2 more
doaj   +1 more source

Electron-Induced Proton Transfer

, 2021
The pathway of activationless proton transfer induced by an electron-transfer reaction is studied theoretically. Long-range electron transfer produces highly nonequilibrium medium polarization that can drive proton transfer through an activationless ...
Dmitry V. Matyushov (1291188), Dmitry V. Matyushov, Marshall D. Newton, Marshall D. Newton (1540249)   +3 more
core   +1 more source

WATER ROLE ON DIELS-ALDER REACTION OFPRENYLATED FLAVONOIDFORMATIONIN Boesenbergia pandurata: MECHANISM STUDY

Jurnal Kimia Riset, 2023
Panduratin A is a prenylated flavonoid derivative from Boesenbergia pandurata with many potential biological activities. The biogenesis of this compound and its derivatives is believed to involve a Diels-Alder reaction between monoterpenoid and chalcone ...
Rahmanto Aryabraga Rusdipoetra, Kautsar Ul Haq   +1 more
doaj   +1 more source

Quantum Chemical Assessment of Two Natural Compounds: Vasicine and Vasicinone as Green Corrosion Inhibitors.

International Journal of Electrochemical Science, 2018
A theoretical study has been performed on the main Vasicine and Vasicinone molecules found in Adhatoda vasica plant extract using the Density Functional Theory (DFT).
Jeetendra Bhawsar, Preeti Jain, M.G. Valladares-Cisneros, C. Cuevas-Arteaga, Mukta Rani Bhawsar   +4 more
doaj   +1 more source

Radical scavenging capacity, UV activity, and molecular docking studies of 2ʹ, 5ʹ, 3, 4-Tetrahydroxychalcone: An insight into the photoprotection

Chemical Physics Impact, 2022
A theoretical evaluation of radical scavenging activity and UV absorbing ability of chalcone named 2ʹ, 5ʹ, 3, 4-Tetrahydroxychalcone has been performed in the gas phase and aqueous media.
P.C. Sumayya, V.M. Abdul Mujeeb, K. Muraleedharan   +2 more
doaj   +1 more source

Forming microbial anodes under delayed polarisation modifies the electron transfer network and decreases the polarisation time required. [PDF]

, 2012
Microbial anodes were formed from compost leachate on carbon cloth electrodes. The biofilms formed at the surface of electrodes kept at open circuit contained microorganisms that switched their metabolism towards electrode respiration in response to a ...
Délia, Marie-Line, Pocaznoi, Diana, Erable, Benjamin, Bergel, Alain, Etcheverry, Luc, Délia-Dupuy, Marie-Line   +5 more
core   +1 more source