Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly was written by Surbella, Robert G.;Ducati, Lucas C.;Pellegrini, Kristi L.;McNamara, Bruce K.;Autschbach, Jochen;Schwantes, Jon M.;Cahill, Christopher L.. And the article was included in Journal of the American Chemical Society in 2017.Recommanded Product: Pyridinehydrochloride This article mentions the following:
Assembly of a family of 12 supramol. compounds containing [AnO2Cl4]2- (An = U, Np, Pu), via hydrogen and halogen bonds donated by substituted 4-X-pyridinium cations (X = H, Cl, Br, I), is reported. These materials were prepared from a room-temperature synthesis wherein crystallization of unhydrolyzed and valence-pure [An(VI)O2Cl4]2- (An = U, Np, Pu) tectons is the norm. The authors present a hierarchy of assembly criteria based on crystallog. observations and subsequently quantify the strengths of the noncovalent interactions using Kohn-Sham d. functional calculations The authors provide, for the first time, a detailed description of the electrostatic potentials of the actinyl tetrahalide dianions and reconcile crystallog. observed structural motifs and noncovalent interaction acceptor-donor pairings. The authors’ findings indicate that the average electrostatic potential across the halogen ligands (the acceptors) changes by only 闂? kJ mol-1 across the AnO22+ series, indicating that the magnitude of the potential is independent of the metal center. The role of the cation is therefore critical in directing structural motifs and dictating the resulting hydrogen and halogen bond strengths, the former being stronger due to the pos. charge centralized on the pyridyl nitrogen, N-H+. Subsequent analyses using the quantum theory of atoms in mols. and natural bond orbital approaches support this conclusion and highlight the structure-directing role of the cations. Whereas one can infer that Columbic attraction is the driver for assembly, the contribution of the noncovalent interaction is to direct the mol.-level arrangement (or disposition) of the tectons. In the experiment, the researchers used many compounds, for example, Pyridinehydrochloride (cas: 628-13-7Recommanded Product: Pyridinehydrochloride).
Pyridinehydrochloride (cas: 628-13-7) belongs to pyridine derivatives. In contrast to benzene, Pyridine’s electron density is not evenly distributed over the ring, reflecting the negative inductive effect of the nitrogen atom. Halopyridines are particularly attractive synthetic building blocks in a variety of cross-coupling methods, including the Suzuki-Miyaura cross-coupling reaction.Recommanded Product: Pyridinehydrochloride