Journal
INORGANIC CHEMISTRY
Volume 45, Issue 3, Pages 1091-1095Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ic051391r
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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.
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