The story of the B4H4 molecule told again

Publication date: 1 September 2017 Source:Computational and Theoretical Chemistry, Volume 1115 Author(s): Aristotle Papakondylis, Aristides Mavridis Employing ab initio multireference and coupled-cluster methods along with correlation consistent basis sets we have studied three geometrical isomers of the (hydro)borane B4H4 molecule, namely, the highly symmetric geometrical configuration Td (regular tetrahedron) and two isomers of planar Cs geometries tagged Td(II), Cs(I), and Cs(III), respectively. Mostly for reasons of consistency the species BH(X 1 Σ+, a 3Π), BH2( X ̃ 2 A 1 ), and H2BBH2(D2h, D2d) have also been examined at the same level of theory. It was reconfirmed that the global minimum of B4H4 is the planar Cs(I) lower by 6kcal/mol than Td(II), while Cs(III) is 13kcal/mol above Cs(I). With an emphasis on the concept of chemical bond particularly for the three B4H4 isomers I, II, and III, we offer quantitative geometric and energetic results for all species studied. Graphical abstract

Source: Computational and Theoretical Chemistry - July 5, 2017 Category: Chemistry Source Type: research