Conceptual density functional theory
P Geerlings, F De Proft, W Langenaeker - Chemical reviews, 2003 - ACS Publications
Chemists prefer to describe reactions in terms of the properties of isolated systems, chosen
to yield information on the behavior of a given reactant under perturbation by another …
to yield information on the behavior of a given reactant under perturbation by another …
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 …
Update 1 of: electrophilicity index
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 …
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …
Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions. A theoretical study
The electrophilic/nucleophilic character of a series of captodative (CD) ethylenes involved in
polar cycloaddition reactions has been studied using DFT methods at the B3LYP/6-31G (d) …
polar cycloaddition reactions has been studied using DFT methods at the B3LYP/6-31G (d) …
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 …
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 …
The nucleophilicity N index in organic chemistry
The nucleophilicity N index (J. Org. Chem. 2008, 73, 4615), the inverse of the
electrophilicity,, and the recently proposed inverse of the electrodonating power,,(J. Org …
electrophilicity,, and the recently proposed inverse of the electrodonating power,,(J. Org …
Selective separation of Congo Red from a mixture of anionic and cationic dyes using magnetic-MOF: Experimental and DFT study
Abstract La-MOF-NH 2@ Fe 3 O 4 (magnetic-MOF) was used as an efficient, ultrafast, and
selective adsorbent for the separation of Congo Red (CR) with 92.02% removal after 2 min …
selective adsorbent for the separation of Congo Red (CR) with 92.02% removal after 2 min …
Understanding the mechanism of polar Diels–Alder reactions
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 …
reactions measured as the charge transfer at the transition state structure has been found …
Unravelling the mysteries of the [3+ 2] cycloaddition reactions
After Huisgen's and Firestone's mechanistic proposals made in the 1960s based on
experiments, several theories were proposed during the last century to explain [3+ 2] …
experiments, several theories were proposed during the last century to explain [3+ 2] …