Jover Jesús, Fey Natalie
Departament de Química Inorgànica, Universitat de Barcelona, Av. Diagonal 645, 08028, Barcelona (Spain).
Chem Asian J. 2014 Jul;9(7):1714-23. doi: 10.1002/asia.201301696. Epub 2014 Mar 25.
Computational studies, especially those that use density functional theory (DFT), have become pervasive in the characterization, mechanistic study, and optimization of homogeneous organometallic catalysts, and the "rational" design of such catalysts seems within reach once more. But how advanced, user-friendly, and reliable are the computational tools that are currently available? Here we summarize the current state of the art for predictive computational organometallic chemistry in reference to the different stages of catalyst development by considering characterization, mechanistic studies, fine-tuning/optimization, and evaluation of novel designs. We also assess critically where the strengths and weaknesses of computational studies lie and hence map out the road ahead for the design and discovery of novel catalysts in silico and in combination with targeted experimental studies.
计算研究，尤其是那些使用密度泛函理论（DFT）的研究，在均相有机金属催化剂的表征、机理研究和优化方面已经变得无处不在，而且这种催化剂的“理性”设计似乎再次触手可及。但是，目前可用的计算工具的先进程度、用户友好性和可靠性如何呢？在这里，我们通过考虑催化剂开发的不同阶段，即表征、机理研究、微调/优化以及新设计的评估，总结了预测性计算有机金属化学的当前技术水平。我们还批判性地评估了计算研究的优势和劣势所在，从而规划出未来通过计算机模拟以及与有针对性的实验研究相结合来设计和发现新型催化剂的道路。
