Applications of the conceptual density functional theory indices to organic chemistry reactivity
Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have
become a powerful tool for the semiquantitative study of organic reactivity. A large number of …
become a powerful tool for the semiquantitative study of organic reactivity. A large number of …
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 …
reactions involving the participation of CC (X) double bonds make it possible to establish a …
Unraveling the structure and reactivity patterns of the indole radical cation in regioselective electrochemical oxidative annulations
X Liu, D Yang, Z Liu, Y Wang, Y Liu… - Journal of the …, 2023 - ACS Publications
Oxidation-induced strategy for inert chemical bond activation through highly active radical
cation intermediate has exhibited unique reactivity. Understanding the structure and …
cation intermediate has exhibited unique reactivity. Understanding the structure and …
Electroreductive Dicarboxylation of Unactivated Skipped Dienes with CO2
W Zhang, LL Liao, L Li, Y Liu, LF Dai… - Angewandte Chemie …, 2023 - Wiley Online Library
Carboxylation of easily available alkenes with CO2 is highly important to afford value‐added
carboxylic acids. Although dicarboxylation of activated alkenes, especially 1, 3‐dienes, has …
carboxylic acids. Although dicarboxylation of activated alkenes, especially 1, 3‐dienes, has …
Potential of Plant Bioactive Compounds as SARS‐CoV‐2 Main Protease (Mpro) and Spike (S) Glycoprotein Inhibitors: A Molecular Docking Study
Since the outbreak of the COVID‐19 (coronavirus disease 19) pandemic, researchers have
been trying to investigate several active compounds found in plants that have the potential to …
been trying to investigate several active compounds found in plants that have the potential to …
Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions
Building upon our recent studies devoted to the bonding changes in polar reactions [RSC
Advances, 2012, 2, 1334 and Org. Biomol. Chem., 2012, 10, 3841], we propose herein two …
Advances, 2012, 2, 1334 and Org. Biomol. Chem., 2012, 10, 3841], we propose herein two …
Molecular electron density theory: a modern view of reactivity in organic chemistry
LR Domingo - Molecules, 2016 - mdpi.com
A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron
Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the …
Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the …
Thiol–maleimide “click” chemistry: evaluating the influence of solvent, initiator, and thiol on the reaction mechanism, kinetics, and selectivity
BH Northrop, SH Frayne, U Choudhary - Polymer Chemistry, 2015 - pubs.rsc.org
The mechanism and kinetics of thiol–maleimide “click” reactions carried out under a variety
of conditions have been investigated computationally and using experimental competition …
of conditions have been investigated computationally and using experimental competition …
Novel activated carbon derived from a sustainable and low-cost palm leaves biomass waste for tetracycline removal: Adsorbent preparation, adsorption mechanisms …
Palm leave biomass waste was converted into a new activated carbon through facile
chemical activation and pyrolysis. The prepared activated carbon (KAC) was characterized …
chemical activation and pyrolysis. The prepared activated carbon (KAC) was characterized …
Thiazole-pyrazoline hybrids as potential antimicrobial agent: Synthesis, biological evaluation, molecular docking, DFT studies and POM analysis
In this study, an efficient synthesis of new thiazole-pyrazoline hybrids was investigated and
hybrids were screened for their antimicrobial activities against four species of pathogenic …
hybrids were screened for their antimicrobial activities against four species of pathogenic …