期刊
ORGANIC LETTERS
卷 14, 期 14, 页码 3680-3683出版社
AMER CHEMICAL SOC
DOI: 10.1021/ol301521n
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资金
- Brigham Young University (BYU)
- BYU department of chemistry and biochemistry
Density functional calculations reveal that the stability of developing metal aryl bonds in Pd(II)-acetate C-H activation transition states determines regioselectivity in arene and heteroarene compounds. This kinetic-thermodynamic connection explains the general preference for activation of the strongest C-H bond and provides the possibility for regioselectivity prediction.
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