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 provides a method for analyzing the chemical reactivity
in terms of different global reactivity descriptors including electrophilicity and their local …

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 …

Abstract The [3+ 2] cycloaddition synthesis of new series of chromene-pyrazole hybrids was
the focus of this research. New chromene-based enaminones were synthesized and used …

A set of five DFT reactivity indices, namely, the global electrophilicity ω° and nucleophilicity
N° indices, the radical Parr function P° k, and the local electrophilicity ω° k and …

Application of conceptual density functional theory (CDFT)‐based reactivity indices,
including electrophilicity ω index, the empirical nucleophilicity N index, and the Parr …

The regioselectivity of the [3+ 2] cycloaddition reactions between trans-β-nitrostyrene and C,
N-diarylnitryle imine analogues as three atom components (TACs) has been studied with the …

More food production required to feed humans will require intensive use of herbicides to
protect against weeds. The widespread application and persistence of herbicides pose …

This research presents the outcomes of a computational determination of the chemical
reactivity and bioactivity properties of two plant cyclopeptides isolated from Rosaceae …

The current research was designed to provide a theoretical approach for the selection of the
optimum coagulant to remove Reactive Black-5 dye from industrial waste. Additionally, it …