This review describes simple and useful concepts for predicting and tuning the pKa values
of basic amine centers, a crucial step in the optimization of physical and ADME properties of …

Predicting the net donating ability of phosphines—do we need sophisticated theoretical
methods? - ScienceDirect Skip to main contentSkip to article Elsevier logo Journals & Books …

Historically, Hammett constants have been extremely effective in describing the influence of
substituents on chemical reactivity and other physical and chemical properties, whereas …

An effective approach of estimating molecular p K a values from simple density functional
calculations is proposed in this work. Both the molecular electrostatic potential (MEP) at the …

Binding of ions to various materials, such as small molecules, proteins, polymers, colloid
particles, and membranes, represents a central theme in basic and applied chemistry …

Sažetak A simple and efficient model for the estimation of alkylamine basicities (through
corresponding pKa values) is developed. Model uses partial atomic charges of hydrogen …

The key role that electrostatics plays in molecular reactive behavior is demonstrated in this
work, which surveys and further explores correlations that we found between the molecular …

Three isomeric forms of 1-(pyridylmethyl)-2, 2′-biimidazole, A1–A3, have been synthesized
and subjected to systematic co-crystallizations with selected hydrogen-and halogen-bond …

A recently introduced property, the average local ionization energy I (r), is discussed in
relation to chemical reactivity. I (r), is defined within the framework of self-consistent-field …

The pKa of the conjugate acids of alkanolamines, neurotransmitters, alkaloid drugs and
nucleotide bases are calculated with density functional methods (B3LYP, M08‐HX and M11 …