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 …
Electrophilicity index within a conceptual DFT framework
PK Chattaraj, S Giri - Annual Reports Section" C"(Physical Chemistry), 2009 - pubs.rsc.org
Conceptual density functional theory provides a method for analyzing the chemical reactivity
in terms of different global reactivity descriptors including electrophilicity and their local …
in terms of different global reactivity descriptors including electrophilicity and their local …
Conceptual density functional theory: status, prospects, issues
P Geerlings, E Chamorro, PK Chattaraj… - Theoretical Chemistry …, 2020 - Springer
This paper results from a round table discussion at the CCTC2018 Conference in Changsha
City, Hunan, China, in December 2018. It presents a report on the status, prospects, and …
City, Hunan, China, in December 2018. It presents a report on the status, prospects, and …
On the validity of the maximum hardness principle and the minimum electrophilicity principle during chemical reactions
Hardness and electrophilicity values for several molecules involved in different chemical
reactions are calculated at various levels of theory and by using different basis sets. Effects …
reactions are calculated at various levels of theory and by using different basis sets. Effects …
The Woodward–Hoffmann rules reinterpreted by conceptual density functional theory
P Geerlings, PW Ayers, A Toro-Labbé… - Accounts of chemical …, 2012 - ACS Publications
In an attempt to master the overwhelming amount of data on the properties of substances
and their reactions, chemists scrutinize them for underlying common patterns. In modern …
and their reactions, chemists scrutinize them for underlying common patterns. In modern …
Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential
The second-order response of the electron density with respect to changes in electron
number, known as the dual descriptor, has been established as a key reactivity indicator for …
number, known as the dual descriptor, has been established as a key reactivity indicator for …
Gold-catalyzed [4+ 3]-and [4+ 2]-annulations of 3-en-1-ynamides with isoxazoles via novel 6π-electrocyclizations of 3-azahepta trienyl cations
SS Giri, RS Liu - Chemical Science, 2018 - pubs.rsc.org
New gold-catalyzed [4+ 3]-annulations of 3-en-1-ynamides with isoxazoles afford 4H-
azepines efficiently; this process involves 6π electrocyclizations of gold-stabilized 3 …
azepines efficiently; this process involves 6π electrocyclizations of gold-stabilized 3 …
Some recent advances in density-based reactivity theory
X He, M Li, C Rong, D Zhao, W Liu… - The Journal of …, 2024 - ACS Publications
Establishing a chemical reactivity theory in density functional theory (DFT) language has
been our intense research interest in the past two decades, exemplified by the determination …
been our intense research interest in the past two decades, exemplified by the determination …
Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles
In the first paper of this series, the authors derived an expression for the interaction energy
between two reagents in terms of the chemical reactivity indicators that can be derived from …
between two reagents in terms of the chemical reactivity indicators that can be derived from …
Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors
The electrophilicity index, μ2/2η, where μ is the chemical potential and η is the hardness,
has been defined by Parr, Von Szentpaly, and Liu (J. Am. Chem. Soc., 1999, 121, 1922) as …
has been defined by Parr, Von Szentpaly, and Liu (J. Am. Chem. Soc., 1999, 121, 1922) as …