Results 121 to 130 of about 5,195 (203)

Does Cr(CO)3 Really behave as Catalyst in the Diels-Alder Reaction of Styrene with Cyclopentadiene? A MEDT Study

, 2022
The role of the coordination of the Cr(CO)3 complex to the aromatic ring of styrene in the Diels-Alder (DA) reaction towards cyclopentadiene (Cp) has been studied within the Molecular Electron Density Theory (MEDT) at the ωB97X−D/6-311G(d,p) level.
Domingo Asensi, Luis Ramón, Aurell, María José, Ríos Gutiérrez, Mar   +2 more
openaire   +1 more source

The Participation of 3,3,3-Trichloro-1-nitroprop-1-ene in the [3 + 2] Cycloaddition Reaction with Selected Nitrile N-Oxides in the Light of the Experimental and MEDT Quantum Chemical Study

, 2021
Karolina Zawadzinska, Mar Ríos‐Gutiérrez, Karolina Kula, Przemysław Wolinski, Barbara Mirosław, Tomasz Krawczyk, Radomir Jasiński   +6 more
openalex   +1 more source

Local nucleophile-electrophile interactions in [3+2] cycloaddition reactions between benzonitrile N-oxide and selected conjugated nitroalkenes in the light of MEDT computational study

, 2020
Karolina Kula, Karolina Zawadzińska
openalex   +1 more source

The Factors of Growth of Small Family Businesses: A Robust Estimation of the Behavioral Consistency in the Panel Data Models [PDF]

The paper quantifies the role of factors associated with the growth (or decline) of micro and small businesses in European economies. The growth is related to employment and value added in enterprises as well as to ten institutional variables.
Eva Michalíková, Vladimír Benáček
core   +1 more source

CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides [PDF]

, 2020
Norma Flores‐Holguín, Juan Frau, Daniel Glossman‐Mitnik   +2 more
openalex   +1 more source

Modeling of the General Trends of Reactivity and Regioselectivity in Cyclopentadiene–Nitroalkene Diels–Alder Reactions

Molecules
This study presents a theoretical investigation of the electronic properties of mono- and pentasubstituted cyclopentadiene analogs and variously substituted conjugated nitroalkenes bearing electron-donating and electron-withdrawing groups.
Adrianna Fałowska, Stanisław Grzybowski, Daniel Kapuściński, Karol Sambora, Agnieszka Łapczuk   +4 more
doaj   +1 more source

[3 + 2] Cycloadditions in Asymmetric Synthesis of Spirooxindole Hybrids Linked to Triazole and Ferrocene Units: X-ray Crystal Structure and MEDT Study of the Reaction Mechanism [PDF]

, 2022
Hessa H. Al‐Rasheed, Abdullah Mohammed Al‐Majid, M. Ali, Matti Haukka, Sherif Ramadan, Saied M. Soliman, Ayman El‐Faham, Luís R. Domingo, Assem Barakat   +8 more
openalex   +1 more source

On the question of the transformation of amino acids into aldimine N-oxides (nitrones): molecular electron density theory (MEDT) considerations [PDF]

Mikołaj Sadowski, Karolina Kula, Radomir Jasiński   +2 more
openalex   +1 more source

Schiff Bases Derived from Pyridoxal 5′-Phosphate and 2-X-Phenylamine (X = H, OH, SH): Substituent Effects on UV-Vis Spectra and Hydrolysis Kinetics

Molecules
Schiff bases are compounds that are widely distributed in nature and have practical value for industry and biomedicine. Another important use of Schiff bases is identifying metal ions and different molecules, including proteins.
Maksim N. Zavalishin, Aleksei N. Kiselev, George A. Gamov   +2 more
doaj   +1 more source

Investigation of The Influence of Halogens, Cycloalkanes, Carbonyls and the Hydroxyl Groups on The Reactivity of 1, 3-Butadienes With Imine Dienophile: Insight From DFT, MEDT, and QTAIM [PDF]

, 2021
Fredrick C. Asogwa, Hitler Louis, Dollars I. Kenthurky, Obieze C. Enudi   +3 more
openalex   +1 more source