Influence of the nature of hydrogen halides and metal cations on the interaction types between borazine and hydrogen halides

Abstract

The interactions between the H atom of borazine and hydrogen halide (HX, X = F, Cl, Br, and I) have been studied systematically. Four structures (a, b, c, and d) have been observed. The cyclic structure a is combined through a NH···X hydrogen bond and a BH···HX dihydrogen bond, a NH···X hydrogen bond and a BH···X halogen-hydride interaction are responsible for the cyclic structure b, structures c and d are maintained by a dihydrogen bond and a halogen-hydride interaction, respectively. Structures a and b are stable in energy, while structures c and d are unstable in energy. Structures a and b can transform each other through structure c or d. The interaction mode and strength are related to the nature of HX. The cation-π interaction of borazine with Li(+) and Mg(2+) causes a change in the interaction mode in structures a and b, and has an enhancing effect on the interaction strength in a and b.

Comparison of σ‐hole and π‐hole tetrel bonds in complexes of borazine with TH3F and F2TO/H2TO (T = C, Si, Ge)

“…surface, as is the most customary value chosen in the literature. The MEPs of BN and several others have appeared previously, and our diagrams correspond closely with those.…”

“…Each of the three TH 3 F (T = C, Si, Ge) molecules contain four red sigma holes, directly opposite a covalent bond; the most intense such hole lies opposite the FT bond . The magnitude of V s,max rises in the order C < Si < Ge, consistent with the usual trend of decreasing electronegativity and rising polarizability .…”

“…The NH bond of borazine is acidic, whereas the BH bond is alkaline. Accordingly, the former H atom acts as a proton donor in hydrogen bonding, and the latter forms a halogen bond with hydrogen halides . Alternatively, the ClH bond can bind with the N atom of borazine through a H‐bond .…”

Structure and Energetics of Complexes of B12N12 with Hydrogen Halides—SAPT(DFT) and MP2 Study

“…hydrogen fluoride, has been excluded from the present study, since its ability to form a halogen bond is very restricted (it can be detected only if a fluorine atom is linked to a sufficiently strong electron-withdrawing group). For instance, in a recent study of the interaction of hydrogen halides with borazine the halogen-bonded structure was not found for the fluorine case …”

Structural and electronic properties of alumaphosphinine complexes with metal ions: A theoretical study

“…Due to the considerable electronegativity di erence, the ring delocalization of electrons in the borazine, boraphosphinine, alumazine, and alumaphosphinine rings is weakened greatly [3]. Many theoretical considerations have been performed on the interaction of benzene ring with metal cations, although there are fewer considerations on the chemical properties of benzene analogs (borazine [4,5], boraphosphinine, alumazine, and alumaphosphinine rings).…”