Boron–noble gas covalent bonds in borenium and boronium compounds

Abstract

The capability of the BH2+ parent cation to bind noble gases (Ng) has been evaluated. The results show its potential to form Borenium (BH2Ng+) and Boronium (BH2Ng2+) cations. Conformational search...

BH4Ng+ (Ar−Rn): Viable Compounds with a B−Ng Covalent Bond

“…The results complement the BOMD calculations, showing that the formation of both bonds takes place without any energy barrier. Finally, the NgÀ B bonds distances are compared with those of other similar species reported in the literature,the literature, [11][12][13][14][38][39][40][41][46][47][48][49][50] where the covalent character of this interaction has been highlighted (see Table S1). For example, NgÀ B bond distances in the NgBH4 + series tend to be longer for He and Ne but equalise for the ArÀ Rn series when compared to other reported systems.…”

“…Recently, one of the authors of this article proposed similar systems with the formula BH 2 Ng + containing covalent BÀ Ng bonds. [14] Comparing the bond lengths, it is possible to observe that BÀ He and BÀ Ne bond distances are longer in the BH 4 Ng + systems than in BH 2 Ng + by 0.3 and 0.4 Å, respectively. However, these distances practically do not change for the heavier systems (Ng = ArÀ Rn).…”

Why an integrated approach between search algorithms and chemical intuition is necessary?

“…This method has been designed to identify the global minimum, assessing its efficiency in different systems, 41 with recent application to design global minima with planar hypercoordinate carbons, [49][50][51][52] organic dications, 53 deltahedral Zintl clusters, 54 among others. 55,56 Our initial search yielded 1450 different geometries. It is noted here that this initial search was carried out with a limited population of 5n (where, n = total number of atoms in a given elemental composition, for C 12 O 2 Mg 2 it is 16).…”

Superstrong Chemical Bonding of Noble Gases with Oxidoboron (BO+) and Sulfidoboron (BS+)

“…The Ng insertion compounds containing Ng− B bonds have been studied extensively before. 64−70 For the donor−acceptor type Ng compounds, BNg + in 1972 71 to the very recent prediction of the Ng atom bound borenium and boronium compounds 72 containing Ng−B bonding motifs have been explored so far and the covalent nature of the Ng−B bond has been established using various quantum chemical calculations. 73−86 Recently, Chattaraj and co-workers have investigated encapsulation of noble gas atoms within the B 40 borospherene cluster, 25 magic BN-fullerenes like B 12 N 12 and B 16 N 16 , 22 and the BN doped carbon nanotube.…”

“…The second type is the donor–acceptor type Ng compounds, where Ng acts as an electron donor. The Ng insertion compounds containing Ng–B bonds have been studied extensively before. − For the donor–acceptor type Ng compounds, BNg + in 1972 to the very recent prediction of the Ng atom bound borenium and boronium compounds containing Ng–B bonding motifs have been explored so far and the covalent nature of the Ng–B bond has been established using various quantum chemical calculations. − Recently, Chattaraj and co-workers have investigated encapsulation of noble gas atoms within the B 40 borospherene cluster, magic BN-fullerenes like B 12 N 12 and B 16 N 16 , and the BN doped carbon nanotube . Furthermore, the electrophilic behavior of anions because of the presence of an uncoordinated boron atom has been reported by various groups of researchers, and subsequently their binding with the noble gas atoms has also been found to be viable. ,,,− …”