期刊
JOURNAL OF ORGANIC CHEMISTRY
卷 76, 期 19, 页码 7985-7993出版社
AMER CHEMICAL SOC
DOI: 10.1021/jo2015642
关键词
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资金
- NIGMS NIH HHS [R37 GM039764, R01 GM039764, R37 GM039764-24, GM39764] Funding Source: Medline
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.
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