Details

Autor(en) / Beteiligte

• Wei, Wen-Mei
• Dong, Feng-Qi
• Zheng, Ren-Hui
• Yang, Xue
• Fang, Wei-Jun
• Qin, Yi-De

Titel

Theoretical study of the mechanism of Pd(II)-catalyzed nucleophilic addition initiated by aminopalladation

Ist Teil von

• Computational and theoretical chemistry, 2019-12, Vol.1170, p.112638, Article 112638

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2019

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• [Display omitted] •The reaction path is theoretically studied.•The reaction mechanism is elucidated.•A new reaction path is proposed. Palladium(II) complexes are important in organometallic chemistry because they are easily stored and handled due to their electrophilicity and solubility in most common organic solvents. Here, we study the potential energy surface of the reaction of Pd(II)-catalyzed nucleophilic addition initiated by aminopalladation using density functional theory calculations and elucidate its mechanism. The results show that the reaction paths suggested in He et al. [32] are unlikely to occur due to the high energy of their reaction barriers. We also propose a new reaction path that can produce the corresponding products.