Boron rings enclosing planar hypercoordinate group 14 elements.
Sets of boron rings enclosing planar hypercoordinate group 14 elements (ABn(n-8); A = group 14 element; n = 6-10) are designed systematically based on geometrical and electronic fit principles: the size of a boron ring must accommodate the central atom comfortably. The electronic structures of the planar minima with hypercoordinate group 14 elements are doubly aromatic with six pi and six in-plane radial MO systems (radial MOs are comprised of boron p orbitals pointing toward the ring center). This is confirmed by induced magnetic field and nucleus-independent chemical shift (NICS) computations. The weakness of the "partial" A-B bonds is compensated by their unusually large number. Although a C7v pyramidal SiB8 structure is more stable than the D8h isomer, Born-Oppenheimer molecular dynamics simulations show the resistance of the D8h local minimum against deformation and isomerization. Such evidence of the viability of the boron ring minima with group 14 elements encourages experimental realization.
Islas
Rafael
R
Facultad de Química, Universidad de Guanajuato. Col. Noria Alta s/n C.P. 36050, Guanajuato, Gto., México.
Heine
Thomas
T
Ito
Keigo
K
Schleyer
Paul v R
Pv
Merino
Gabriel
G