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 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 …
various reactivity descriptors as defined within the premise of conceptual density functional …
Cu-catalyzed azide− alkyne cycloaddition
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) …
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 …
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) …
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 …
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 …
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 …
<? 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 …
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 …
which represent as a prominent base material for verifying the biological activities. Several …