期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 128, 期 4-6, 页码 639-646出版社
SPRINGER
DOI: 10.1007/s00214-010-0823-6
关键词
Conformational searches; Cross-coupling; DFT; DFT/MM
资金
- ICIQ foundation
- Spanish Ministerio de Ciencia e Innovacion [CSD2006-0003, CSD2007-000006, CTQ2008-06866-CO2-01/BQU, CTQ2008-06866-CO2-02/BQU]
- Generalitat de Catalunya [2009SGR0259, XRQTC]
- Spanish Ministerio de Ciencia e Innovacion
Conformational diversity is an often neglected aspect in computational studies of transition metal complexes, even when relatively large systems are involved. The importance of conformational searches is illustrated through the analysis of the errors that could be caused by a wrong choice of conformers in the computational study of the Suzuki-Miyaura cross-coupling between CH2=CHBr and CH2=CHB(OH)(2) catalyzed by [(PPh3)(2)Pd] or [(P(i-Pr)(3))(2)Pd]. The error bars associated with conformational diversity of the [(PPh3)(2)Pd] catalyst range between 0.3 and 6.7 kcal/mol, the values growing up to 11.4 kcal/mol when the more flexible [(P(i-Pr)(3))(2)Pd] catalyst is considered.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据