科研之友
微信
新浪微博
Facebook
分享链接
摘要
Density functional theory computations [MP2/6-31G-(d)//B3LYP/6-31G (d)] on the deaggregation of lithium diisopropylamide (LDA) dimer solvated by two tetrahydrofuran ligands to give the corresponding trisolvated monomer show eight structurally distinct minima. The barriers to exchange are comparable to those expected from experimental studies showing rate-limiting deaggregations. The role of conformational isomerism in deaggregation and the extent that deaggregation rates dictate LDA reactivity under synthetically important conditions are considered.
- 出版日期2011-10-7
