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 …
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 …
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 …
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 …
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 …
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 …
Electrophilicity index revisited
This review aims to be a comprehensive, authoritative, critical, and accessible review of
general interest to the chemistry community; because the electrophilicity index is a very …
general interest to the chemistry community; because the electrophilicity index is a very …
A further exploration of a nucleophilicity index based on the gas-phase ionization potentials
An empirical nucleophilicity index based on the gas-phase ionization potentials has been
recently shown to be useful categorizing and settling the nucleophilicity power of a series of …
recently shown to be useful categorizing and settling the nucleophilicity power of a series of …
[HTML][HTML] Comparison of the binding energies of approved mpox drugs and phytochemicals through molecular docking, molecular dynamics simulation, and ADMET …
The mpox (previously monkeypox) outbreak in more than 100 non-endemic countries in
2022 posed a serious global health concern. Mpox is emerging as a global public health …
2022 posed a serious global health concern. Mpox is emerging as a global public health …
Synthesis, spectroscopic (13C/1H-NMR, FT-IR) investigations, quantum chemical modelling (FMO, MEP, NBO analysis), and antioxidant activity of the bis …
In the current study, we first synthesized the molecule 1, 2-Bis (2-benzimidazolyl)-1, 2-
ethanediol, called C1. The structural properties of C1 were explored by spectroscopic …
ethanediol, called C1. The structural properties of C1 were explored by spectroscopic …