Chemical Physics Letters, Vol.657, 195-198, 2016
Cooperativity in bifurcated lithium-bonded complexes: A DFT study
Density functional theory calculations at the B3LYP/6-311++G(d, p) level are performed to analyze intermolecular 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 center dot center dot center dot 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. (C) 2016 Elsevier B.V. All rights reserved.