On the influence of pnictogen bonding on acidity

Application of a modern theoretical approach to the study of the interaction of KR-12 peptides derived from human cathelicidins with Cu(ii) ions

“…It was shown in the past that the formation of non-covalent interaction can affect the acidic properties to a significant degree. 51–53 A great example of that phenomenon was shown by Markland and coworkers who have shown that the acidity of the aminoacidic residue (tyrosine in their example) can be increased 10 000-fold by the formation of H-bond. 54 When it comes to the protonation of a pentavalent cation of KR-12, which should be expected only in a highly acidic medium, the following order was established: D(SC) < K 25 < R 23 < Q(SC) < Q.…”

Radical revelations: the pnictogen effect in linear acetylenes

“…We also note in passing that the B3LYP functional has been successfully employed in the past to shed light on complex chemical phenomena of a similar nature. [47][48][49][50][51][52] In the particular case of Sb, MWB46 pseudopotentials 53 were employed as included in Gaussian09 44 to replicate the effect of the electron cores of the many-electron systems. The relevant structures were characterized as minima or first-order saddle points through the analysis of the eigenvalues of the Hessian Matrix.…”

Can H2 be Superacidic? A Computational Study of Triel-Bonded Brønsted Acids

“…The deformation of TF 3 caused by the It can be said that the interaction energy in triel-bonded acids is generally higher than that observed for tetrel-and pnictogenbonded acids. 24,27 The individual contributions to said energy (induction, electrostatics, exchange, and dispersion) together with corresponding percent contribution describing each attractive interactions are listed in Table S3. The interaction between HX and TF 3 is dominated by electrostatics in all but two binary acids.…”

“…The influence of the formation of intramolecular interactions on the acidity was a subject of study of many papers. − Most of the papers however limit their focus to the influence of the H-bond, , which is understandable bearing in mind its importance and abundance in nature. It is our group that has studied the influence of the formation other types of interactions, i.e., tetrel and pnictogen on the Brønsted acidity.…”