The influence of alkyl substitution on the gas phase basicity of amines was studied using
density functional based reactivity descriptors, together with two more traditional quantum …

The pair of molecular acidity and basicity is one of the most widely used chemical concepts
in chemistry, biology, and other related fields. Nevertheless, quantitative determination of …

In this paper we address the long standing problem regarding the site for gas-phase
protonation in aniline and substituted anilines. Our study reveals that DFT-based reactivity …

Site selectivity and reactivity in some strong organic super bases RN C (NR2) R, containing
several possible sites for protonation, have been analyzed qualitatively in terms of global …

Density functional theory (DFT) based local reactivity descriptors, eg, condensed Fukui
function (FF) indices (or condensed local softness) have been tested on the nucleophilic …

N1, N1-dimethyl-N2-alkyl-formamidines and alkenyl, alkynyl and heteroalkyl derivatives
present two potential sites for protonation reactions in the gas phase, namely, the amino …

The group properties of substituents are invoked to explain the gas phase proton affinity of a
variety of primary amines XNH2. A triple correlation using the group electronegativity, group …

A study is presented on the basicities of alkyl-substituted amines both in the gas phase and
in solution. In the first step, calculated group hardnesses are used to clarify the origin of the …

In this study, various ways of calculating electronegativity are analyzed after a brief summary
of the evolution of this concept. We point out that some commonly used basis sets to …

Electronic substituent effects may be rationalized in terms of Hammett-like linear
relationships between global energy-dependent quantities and local electronic descriptors …