Using computational chemistry to explore experimental solvent parameters – solvent basicity, acidity and polarity/polarizability

Interfacial Chemistry in Solvent

Tautomerization, acidity, basicity, and stability of cyanoform: a computational study.

BACKGROUND Cyanoform is long known as one of the strongest acid. Cyanoform is only stable below -40 °C. The issue of the stability and tautomeric equilibria of cyanoform (CF) are investigated at the DFT and MP2 levels of theory. The present work presents a detailed study of structural tautomer interconversion in three different media, namely, in the gas phase, in a solvent continuum, and in a m...

Esterification in ionic liquids: the influence of solvent basicity.

The second-order rate constant (k2) for the esterification of methoxyacetic acid with benzyl alcohol is reported in a range of ionic and molecular solvents. The solvent effects on esterification rate are examined by using a linear solvation energy relationship based on the Kamlet-Taft solvent scales (alpha, beta, and pi*). It is shown that the hydrogen bond basicity of the solvent is the domina...

Controlling the assembly of CdS nanorods via solvent and acidity.

We report control over the phase behavior of CdS nanorods via the solvent and acidity. CdS nanorods were synthesized using alkane phosphonic acid ligands, which were replaced after synthesis by a series of aromatic ligands. Change of ligand enabled us to cast films from different solvents. By replacing toluene with ethanol or water the rod-rod interactions dominate over rod-substrate interactio...

Structure and Reactivity: Acidity and Basicity

For example, in the self-ionization of water we see that two water molecules collide to react and form a hydroxide ion and a hydronium ion. Each reaction begins first by an electrostatic attraction between an electron rich and an electron poor region of the reactants. Hydrogen bonding occurs between the electron deficient hydrogen of one water molecule with the electron rich oxygen of another w...