A computational study of mixed aggregates of chloromethyllithium with lithium dialkylamides.
DFT calculations were performed to examine the possible formation of mixed aggregates between chloromethyllithium carbenoids and lithium dimethylamide (LiDMA). In the gas phase mixed aggregates were readily formed and consisted of mixed dimers, mixed trimers, and mixed tetramers. THF solvation disfavored the formation of mixed tetramers and resulted in less exergonic free energies of mixed dimer and mixed trimer formation.
Pratt
Lawrence M
LM
Department of Chemistry, Fisk University, Nashville, Tennessee 37209, USA. lpratt@fisk.edu
Lê
Lý Thi
LT
Truong
Thanh N
TN