A New 2d Chemistry Of Boron?

J.M. OLIVA-ENRICH; M. FERRER; I. ALKORTA; J. ELGUERO; T. KONDO; D.R. ALCOBA; O.B. OÑA; E. RIOS; A. TORRE; L. LAIN

La Plata

Workshop; X Workshop On Novel Methods For Electronic Structure Calculations; 2023

UNIVERSIDAD NACIONAL DE LA PLATA

The isolation of a 2D hexagonal borane layer (BH)1 { borophane { from superconducting MgB2 [1] and the 2D hexagonal pure boron layer beta12-borophene [2,3] calls for the possibility of developing a new 2D boron chemistry. In the same way as benzene C6H6, discovered by Faraday back in 1825 as an aromatic transparent liquid [4], is the repetitive pattern in 2D graphene, planar cyclohexaborane(12) B6H12 with D3h symmetry, a yet unknown molecule, is the repetitive pattern in borophane. Hexaborane(12) B6H12 is a (3D) non-planar concave open polyhedral molecule with C2 symmetry; this molecule exists and is also a transparent liquid that, like most boron hydrides, is readily hydrolyzed and ammable. We have proved, by means of quantum-chemical computations, that a 3D -> 2D isomerization of hexaborane(12) to planar cyclohexaborane(12) is feasible [5] and fully rationalizable in terms of newly developed conceptual tools [6]. Similarly, there is a one-to-one correspondence between any planar or non-planar open or polycyclic conjugated hydrocarbon and the corresponding borane: CnHm BnHm+n [7,8]. The problem is that until now the only known correspondence is between ethylene and diborane(6): C2H4 ! B2H6. The purpose of this talk will be the description, by means of electronic structure computations, of potential new planar borane molecules and their properties. [1]. H. Nishino et al, J. Am. Chem. Soc. 2017, 139, 13761 - 13769. [2]. A.J. Mannix et al, Science 2015, 350, 1513 - 1516. [3]. B. Feng et al, Nature Chem. 2016, 8, 563 - 568. [4]. M. Faraday, Philos. Trans. R. Soc. 1825, 115, 440 - 466. [5]. J.M. Oliva-Enrich et al, Chemistry 2021, 3, 28 - 38. [6]. G. Knizia et al, Angew. Chem. Int. Ed. 2015, 54, 5518 - 5522. [7]. J. Poater et al, Chem. Eur. J. 2013, 19, 4169 - 4175. [8]. J.M. OlivaEnrich et al, Chem. Phys. Chem. 2020, 21, 2460 - 2467