Theoretical study of the mechanism of Pd(II)-catalyzed nucleophilic addition initiated by aminopalladation
| Autor: | Xue Yang, Wei-Jun Fang, Wen-mei Wei, Ren-Hui Zheng, Yi-De Qin, Feng-Qi Dong |
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| Rok vydání: | 2019 |
| Předmět: |
Nucleophilic addition
010304 chemical physics chemistry.chemical_element 010402 general chemistry Condensed Matter Physics 01 natural sciences Biochemistry 0104 chemical sciences Catalysis chemistry.chemical_compound chemistry Computational chemistry 0103 physical sciences Potential energy surface Electrophile Density functional theory Physical and Theoretical Chemistry Solubility Organometallic chemistry Palladium |
| Zdroj: | Computational and Theoretical Chemistry. 1170:112638 |
| ISSN: | 2210-271X |
| DOI: | 10.1016/j.comptc.2019.112638 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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