Density functional theory calculations at the B3LYP/6-311++G(d,p) level are performed to analyze inter-
molecular interactions in complexes connected via bifurcated lithium bonds. Linear (LiN(CHO) 2 ) 2–7
clusters are chosen as a model system in the present study. Stabilization energies for these clusters are
in the range of -42.59 to -334.05 kcal mol
-1
. Cooperativity effects based on energy and dipole moment
are computed for these clusters. The contraction of Li...O binding distances along with an increase in the
magnitude of stabilization energies with the cluster size can be regarded as a signature of cooperative
effects in these systems.