Results 11 to 20 of about 76,557 (220)

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

C—C bond formation in the intramolecular Diels-Alder reaction of triene amides

Heliyon, 2018
The mechanism nature of the intramolecular Diels–Alder reaction has been performed; and thus, the changes of C—C bond forming/breaking along IRC are characterized in this study.
Abdelilah Benallou, Habib El Alaoui El Abdallaoui, Hocine Garmes   +2 more
doaj   +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

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

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

Adsorption of SO2 and NO2 on ZrO2 (1 1 0) Surface: Density Functional Theory and Molecular Dynamic Simulation Studies [PDF]

Journal of Chemistry Letters, 2022
In order to save the environment, there is an urgent need for control measures due to the rapidly rising concentration of greenhouse gases in the atmosphere. Density functional theory (DFT) and molecular dynamic simulation investigations are used in this
Ayuba Muhammad, Umaru Umar
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

Anaerobic oxidation of methane coupled with extracellular electron transfer to electrodes

Scientific Reports, 2017
Anaerobic oxidation of methane (AOM) is an important process for understanding the global flux of methane and its relation to the global carbon cycle. Although AOM is known to be coupled to reductions of sulfate, nitrite, and nitrate, evidence that AOM ...
Yaohuan Gao, Jangho Lee, Josh D. Neufeld, Joonhong Park, Bruce E. Rittmann, Hyung-Sool Lee   +5 more
doaj   +1 more source

Theoretical insights into phosphate chains: Density functional theory study and Zinc ion insertion reaction

Results in Chemistry, 2023
The present research delves into a theoretical examination of phosphate chains using the density functional theory method with the RB3LYP/6-311G model.
A. EL Addali, A. EL Boukili, L. Boudad, H. Zouihri, M. Taibi, T. Guedira   +5 more
doaj   +1 more source

Physicochemical, antioxidant properties of carotenoids and its optoelectronic and interaction studies with chlorophyll pigments

Scientific Reports, 2021
The physicochemical and antioxidant properties of seven carotenoids: antheraxanthin, β-carotene, neoxanthin, peridinin, violaxanthin, xanthrophyll and zeaxanthin were studied by theoretical means.
Ruby Srivastava
doaj   +1 more source