Research Info

Home /Cooperativity in bifurcated ...
Title Cooperativity in bifurcated lithium-bonded complexes: A DFT study
Type JournalPaper
Keywords Bifurcated lithium bond, Cooperativity, DFT,QTAIM, MBIE
Abstract 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.
Researchers Mehdi D. Esrafili (Third Researcher), Forough Rezaie (Second Researcher), (First Researcher)