Applications of the conceptual density functional theory indices to organic chemistry reactivity

LR Domingo, M Ríos-Gutiérrez, P Pérez - Molecules, 2016 - mdpi.com
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 …

Conceptual density functional theory based electronic structure principles

D Chakraborty, PK Chattaraj - Chemical Science, 2021 - pubs.rsc.org
In this review article, we intend to highlight the basic electronic structure principles and
various reactivity descriptors as defined within the premise of conceptual density functional …

Cu-catalyzed azide− alkyne cycloaddition

M Meldal, CW Tornøe - Chemical reviews, 2008 - ACS Publications
The Huisgen 1, 3-dipolar cycloaddition reaction of organic azides and alkynes1, 2 has
gained considerable attention in recent years due to the introduction in 2001 of Cu (1) …

Update 1 of: electrophilicity index

PK Chattaraj, DR Roy - Chemical reviews, 2007 - 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 …

Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions. A theoretical study

LR Domingo, E Chamorro, P Pérez - The Journal of organic …, 2008 - ACS Publications
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) …

Intramolecular dipolar cycloaddition reactions of azomethine ylides

I Coldham, R Hufton - Chemical reviews, 2005 - ACS Publications
It was in 1963 that Huisgen laid out the classification of 1, 3-dipoles and the concepts for 1, 3-
dipolar cycloaddition reactions, although it was not until 1976 that the first intramolecular 1, 3 …

Electrophilicity index revisited

R Pal, PK Chattaraj - Journal of Computational Chemistry, 2023 - Wiley Online Library
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 …

A further exploration of a nucleophilicity index based on the gas-phase ionization potentials

P Jaramillo, LR Domingo, E Chamorro… - Journal of Molecular …, 2008 - Elsevier
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 …

<? 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 …

Integrated approach for studying bioactive compounds from Cladosporium spp. against estrogen receptor alpha as breast cancer drug target

S Anandan, HG Gowtham, CS Shivakumara… - Scientific Reports, 2022 - nature.com
Cladosporium spp. have been reported for their great diversity of secondary metabolites
which represent as a prominent base material for verifying the biological activities. Several …