Computational studies have been used to examine the structural and energetic effects of
adding small numbers of water molecules to ammonia, methylamine, dimethylamine, and …

… basicity of a series of nitrogen compounds. With the help of CMOEDA (LMOEDA) partitioning
scheme, the increase of basicities with the increasing alkyl chain length of amines … amines, …

… computational studies of proton affinity have appeared in the chemical literature in recent
years. The widespread interest in the basicity … Thus, substituent effects on the amines studied in …

… Therefore, we investigated whether the basicity of the parent amine shows any relation to
calculated barriers. Proton affinities (PA) of selected amines were evaluated at the same …

… Our aim is to use computational chemistry to compare the aniline addition to 1-hexene and
ethylene with the PtX 2 /X – catalytic system. The calculation of the thermodynamic gain of the …

… 25 amines including a variety of alkanolamines and some cyclic or aromatic amines were …
experimental values for the 25 amines (R 2 ≅ 0.8) at a low computational cost. With this method…

… Amines as most widely used basic and commercially available compounds have been
extensively applied in chemistry and biology 22,23. Their experimental basicity … the computational …

… amines are discussed, and the emerging computational methods for pK a predictions are
briefly surveyed. The rules for tuning amine basicities … protection agents, new amine ligands for …

… Gas-phase trimethylborane (TMB) Lewis basicity and Brønsted proton basicity of several
amine based organocatalysts have been calculated using the CBS-QB3 model chemistry. This …

… tertiary aliphatic amines, we introduced an aliphatic amine correction of (N … amine group,
that is, of zero pK units for primary aliphatic amines, one pK unit for secondary aliphatic amines …