title: Donor-acceptor heteroleptic open sandwiches.
abstract: 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.
authors.affiliation: Facultad de Química, Universidad de Guanajuato, Noria Alta s/n CP 36050, Guanajuato, Guanajuato, México. gmerino@quijote.ugto.mx
authors.forename: Gabriel
authors.initials: G
authors.lastname: Merino
authors.forename: Hiram I
authors.initials: HI
authors.lastname: Beltrán
authors.forename: Alberto
authors.initials: A
authors.lastname: Vela