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 …

<? 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 …

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 …

Why and when is electrophilicity minimized? New theorems and guiding rules

L von Szentpály, S Kaya… - The Journal of Physical …, 2020 - ACS Publications
We investigate the physical basis, validity, and limitations of the minimum electrophilicity
principle, MEP, which postulates that the sum of the electrophilicity indices,∑ ω, of the …

A new equation for calculation of chemical hardness of groups and molecules

S Kaya, C Kaya - Molecular Physics, 2015 - Taylor & Francis
Chemical hardness is considered to be a useful theoretical descriptor in many experimental
and theoretical studies and this concept has several important applications in chemistry. In …

A new method for calculation of molecular hardness: a theoretical study

S Kaya, C Kaya - computational and theoretical chemistry, 2015 - Elsevier
The chemical hardness introduced by Pearson in 1960s is an extremely useful theoretical
descriptor. It is apparent that principles such as hard and soft acids and bases (HSAB) and …

A simple method for the calculation of lattice energies of inorganic ionic crystals based on the chemical hardness

S Kaya, C Kaya - Inorganic chemistry, 2015 - ACS Publications
This paper presents a new technique for estimation of lattice energies of inorganic ionic
compounds using a simple formula. This new method demonstrates the relationship …

Electronegativities of Pauling and Mulliken in density functional theory

M Franco-Pérez, JL Gázquez - The Journal of Physical Chemistry …, 2019 - ACS Publications
Electronegativity is a fundamental concept in chemistry that allows one to infer important
aspects about the interactions between chemical species. In the present work we make use …

Electronegativity equilibration

F Sessa, M Rahm - The Journal of Physical Chemistry A, 2022 - ACS Publications
Controlling the distribution of electrons in materials is the holy grail of chemistry and material
science. Practical attempts at this feat are common but are often reliant on simplistic …

Chemical reactivity from a conceptual density functional theory perspective

R Pal, PK Chattaraj - Journal of the Indian Chemical Society, 2021 - Elsevier
Chemical reactivity is discussed in terms of various conceptual density functional theory
based global and local reactivity descriptors like electronegativity, chemical hardness and …