Chemical Physics Letters, Vol.521, 36-38, 2012
Unusual Li ... Li-NX and XN-Li ... Li-NX species (NX = NCH, N-2, NH3, NH2(CH3), NH(CH3)(2), N(CH3)(3))
Unusual complexes with general formula Li ... Li-NX and XN-Li ... Li-NX, in which the Li atom is bonded directly to the N atom of small nitrogen-containing molecules NX, were studied computationally. These complexes were predicted to be energetically stable with respect to the fragmentation products Li ... Li and NX or Li ... Li and 2NX. The stability of these species are rationalized by consideration of the partial atomic charges and changes in the orbital occupancies in the interacting molecules. (C) 2011 Elsevier B. V. All rights reserved.