Donor-acceptor heteroleptic open sandwiches.
A series of donor-acceptor heteroleptic open sandwiches with formula CpM-M'Pyl (M = B, Al, Ga; M' = Li, Na; Cp = cyclopentadienyl; Pyl = pentadienyl) has been designed in silico using density functional theory. The most stable complexes are those containing boron as a donor atom. A molecular orbital analysis shows that the s character of the lone pair located at the group 13 element is mainly responsible for the complex stabilization. It is also found that the surrounding medium has a similar effect on these sandwiches such as in the "classical" donor-acceptor complexes, showing a decrement in the group 13 element-alkaline metal bond lengths.
Merino
Gabriel
G
Facultad de Química, Universidad de Guanajuato, Noria Alta s/n CP 36050, Guanajuato, Guanajuato, México. gmerino@quijote.ugto.mx
Beltrán
Hiram I
HI
Vela
Alberto
A