Acid dissociation constants, or pKa values, are essential for understanding many
fundamental reactions in chemistry. These values reveal the deprotonation state of a …

This article reviews different formulations of the thermodynamic cycles used for the
prediction of pKa values, their advantages, and disadvantages with special emphasis on the …

Cyclopropane-functionalized hydrocarbons are excellent fuels due their high energy
density. However, the organic synthesis of these molecules is challenging. In this work, we …

Every attempt to employ mathematical methods in the study of chemical questions must be
considered profoundly irrational and contrary to the spirit of chemistry. If mathematical …

The CBS-QB3 method was used to calculate the gas-phase free energy difference between
20 phenols and their respective anions, and the CPCM continuum solvation method was …

A first-principle method has been successfully developed for the prediction of pKa values of
aromatic heterocyclic compounds in DMSO solution with a precision of 1.1 pKa units …

Abstract Hydrogen-abstraction/acetylene-addition (HACA) pathway has long been
postulated as the dominant pathway for the formation of polycyclic aromatic hydrocarbons …

Theoretical calculations and experimental values from the recent literature are used to
construct and evaluate a high precision gas-phase acidity scale. Gas-phase acidities at 0 K …

Benchmark quantum calculations of proton affinities and gas-phase basicities of molecules
relevant to biochemical processes, particularly acid/base catalysis, are presented and …

Bond dissociation energy (BDE) has been calculated for a series of compounds that contain
N–O bonds. These structures encompass model N, N, O-trisubstituted hydroxylamines that …