Abinitiostudies of methyllithium clusters

摘要

Abinitioselfhyphen;consistent field calculations with STOhyphen;3, 4hyphen;31, and 6hyphen;31G basis sets are performed on methyllithium monomer dimer, trimer, and pentamer. The calculations provide data on binding energies and optimum geometries of various structures as well as indicate the formation of a lithium bond (between tetramers) similar to hydrogen bonds. Several tetrameric structures were investigated including one ofD2dsymmetry (resembling the ethyllithium tetramer) which is of possible importance in lithium exchange reactions.