Abstract
Ab initio self-consistent field calculations with STO-3, 4-31, and 6-31G 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 of D2d symmetry (resembling the ethyllithium tetramer) which is of possible importance in lithium exchange reactions.
Original language | English (US) |
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Pages (from-to) | 429-433 |
Number of pages | 5 |
Journal | The Journal of Chemical Physics |
Volume | 77 |
Issue number | 1 |
DOIs | |
State | Published - 1982 |
Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry