A new C–C bond formation model based on the quantum chemical topology of electron density

LR Domingo - RSC Advances, 2014 - pubs.rsc.org
ELF topological analyses of bonding changes in non-polar, polar and ionic organic
reactions involving the participation of CC (X) double bonds make it possible to establish a …

Organic synthesis reactions on-water at the organic–liquid water interface

RN Butler, AG Coyne - Organic & biomolecular chemistry, 2016 - pubs.rsc.org
Organic reactions that occur at the water interface for water-insoluble compounds, and
reactions in water solution for water soluble compounds, has added a powerful dimension to …

Understanding the mechanism of polar Diels–Alder reactions

LR Domingo, JA Sáez - Organic & biomolecular chemistry, 2009 - pubs.rsc.org
A good correlation between the activation energy and the polar character of Diels–Alder
reactions measured as the charge transfer at the transition state structure has been found …

<? ACS-CT-START-Insert?> Update 2 of:<? ACS-CT-END-Insert?> Electrophilicity Index

PK Chattaraj… - Chemical …, 2011 - ACS Publications
Chemistry is the science of bond making and bond breaking. A thorough knowledge of these
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …

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 …

K Zawadzińska, M Ríos-Gutiérrez, K Kula, P Woliński… - Molecules, 2021 - mdpi.com
The regioselective zw-type [3+ 2] cycloaddition (32CA) reactions of a series of aryl-
substituted nitrile N-oxides (NOs) with trichloronitropropene (TNP) have been both …

Computer-aided design of 1, 4-naphthoquinone-based inhibitors targeting cruzain and rhodesain cysteine proteases

LR Silva, AS Guimaraes, J do Nascimento… - Bioorganic & Medicinal …, 2021 - Elsevier
Abstract Chagas disease and Human African Trypanosomiasis (HAT) are caused by
Trypanosoma cruzi and T. brucei parasites, respectively. Cruzain (CRZ) and Rhodesain …

Design, synthesis, chemical and biochemical insights into novel hybrid spirooxindole-based p53-MDM2 inhibitors with potential Bcl2 signaling attenuation

YMA Aziz, G Lotfy, MM Said, ESH El Ashry… - Frontiers in …, 2021 - frontiersin.org
The tumor resistance to p53 activators posed a clinical challenge. Combination studies
disclosed that concomitant administration of Bcl2 inhibitors can sensitize the tumor cells and …

Understanding the participation of fluorinated azomethine ylides in carbenoid-type [3+ 2] cycloaddition reactions with ynal systems: A molecular electron density …

LR Domingo, K Kula, M Rios-Gutierrez… - The Journal of Organic …, 2021 - ACS Publications
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) …

N-Heterocyclic Carbene (NHC)-Catalyzed sp3 β-C–H Activation of Saturated Carbonyl Compounds: Mechanism, Role of NHC, and Origin of Stereoselectivity

Y Wang, D Wei, Y Wang, W Zhang, M Tang - ACS Catalysis, 2016 - ACS Publications
Activation of inert sp3 β-C–H bonds has attracted widespread attention and been developed
with significant progress in recent years, but understanding the mechanism of this kind of …

Unveiling the Lewis acid catalyzed Diels–Alder reactions through the molecular electron density theory

LR Domingo, M Ríos-Gutiérrez, P Pérez - Molecules, 2020 - mdpi.com
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 …