Results 61 to 70 of about 12,516,327 (120)

A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitrones with ketenes [PDF]

, 2017
The [3 + 2] cycloaddition (32CA) reaction between nitrones and ketenes has been studied within the Molecular Electron Density Theory (MEDT) at the Density Functional Theory (DFT) MPWB1K/6-311G(d,p) computational level.
Tomás Tejero, Domingo, L.R., Domingo, Luis R., Luis R. Domingo, Ríos-Gutiérrez, M., Merino, Pedro, Andrea Darù, Darù, Andrea, Merino, P., Tejero, T., Ríos-Gutiérrez, Mar, Tejero, Tomás, Darù, A., Mar Ríos-Gutiérrez, Pedro Merino   +14 more
core   +1 more source

Abstracts of the 13th Annual Meeting of Israel Society for Neuroscience

, 2005
Neural Plasticity, Volume 12, Issue 1, Page 1-68, 2005.
wiley   +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

A Molecular Electron Density Theory Study of the Role of the Copper-Metallation of Azomethine Ylides in [3+2] Cycloaddition Reactions

The copper metalation of azomethine ylides (AYs) in [3 + 2] cycloaddition (32CA) reactions with electron-deficient ethylenes has been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6-311G(d,p) level, in order to shed light on ...
María del Mar Ríos Gutiérrez, Luís Ramón Domingo Asensi, P. Pérez   +2 more
core   +1 more source

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

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. While
Aurell, María José, Ríos Gutiérrez, Mar, Domingo Asensi, Luis Ramón   +2 more
core   +1 more source

Unveiling the Regioselectivity in Electrophilic Aromatic Substitution Reactions of Deactivated Benzenes through Molecular Electron Density Theory. [PDF]

The origin of the meta regioselectivity in electrophilic aromatic substitution (EAS) reactions of deactivated benzene derivatives is herein analysed through Molecular Electron Density Theory (MEDT).To this end, the EAS reaction of benzenesulfonic acid ...
Aurell, María José, Ríos Gutiérrez, Mar, Domingo Asensi, Luis Ramón   +2 more
core  

Understanding the Reactivity of Trimethylsilyldiazoalkanes Participating in [3+2] Cycloaddition Reactions towards Diethylfumarate with a Molecular Electron Density Theory Perspective

, 2020
A Molecular Electron Density Theory (MEDT) study is presented here for [3+2] cycloaddition (32CA) reactions of three trimethylsilyldiazoalkanes with diethyl fumarate.
Nivedita Acharjee, Haydar Mohammad-Salim, Luis Domingo   +2 more
core   +1 more source

A Molecular Electron Density Theory Study of the Polar Diels-Alder of Naphtoquinone:Cr(CO)3 Complex with Cyclic Dienes

The role of the Cr(CO)3 coordination to the aromatic ring of naphtoquinone (NQ) in the polar Diels-Alder (P-DA) reactions with cyclic dienes, cyclopentadiene (Cp), cyclohexadiene (Ch), and 1-methoxy-cyclohexadiene (ChOMe), has been studied within ...
Aurell, María José, Ríos Gutiérrez, Mar, Domingo Asensi, Luis Ramón   +2 more
core   +1 more source

Understanding the Participation of Fluorinated Azomethine Ylides in Carbenoid-type [3+2] Cycloaddition Reactions with Ynal Systems: A Molecular Electron Density Theory Study.

The carbenoid-type (cb-type) 32CA reaction of 1,1-difluoroated azomethine ylide (DFAY) with phenylpropynal has been studied using the molecular electron density theory (MEDT). Electron localization function (ELF) characterizes DFAY as a carbenoid species
María del Mar Ríos Gutiérrez, Radomir Jasiń, ski., Luis Ramón Domingo Asensi, Karolina Kula   +4 more
core   +2 more sources

Participation of Phosphorylated Analogues of Nitroethene in Diels–Alder Reactions with Anthracene: A Molecular Electron Density Theory Study and Mechanistic Aspect

, 2020
The structure and the contribution of the bis(2-chloroethyl) 2-nitro 1a and 2-bromo-2-nitroethenylphosphonates 1b with anthracene 2 in the Diels–Alder (DA) reactions have been studied within the Molecular Electron Density Theory (MEDT) at the B3LYP
Agnieszka Kącka-Zych
core   +1 more source