Modelling and Rationalizing Organometallic Chemistry with Computation: Where Are We?
Modelling and Rationalizing Organometallic Chemistry with Computation: Where Are We?
复制标题
通过计算对有机金属化学进行建模和合理化：我们在哪里？
DOI：
10.1007/430_2015_176
复制
发表时间：
2015
影响因子：
5.4
通讯作者：
O. Eisenstein
中科院分区：
文献类型：
--
作者：
L. Perrin;Kevin J. T. Carr;D. McKay;Claire L. McMullin;S. Macgregor;O. Eisenstein
In this chapter, a perspective on how the field of applied computational organometallic chemistry has developed since the mid-1980s is presented. We describe the way in which the modelling of chemical systems has evolved over time, using metallocene chemistry as an example, and highlight the successes and limitations of simple models that were mandatory in the early days of the discipline. A number of more recent case studies are then presented where the full experimental system is now employed and a more quantitative outcome is sought. This includes examples from the Ce-mediated hydrogenation of pyridine, Rh-catalysed C–H bond activation and functionalization, Pd-catalysed azidocarbonylation and phenyl iodide activation at Ru(II) complexes. We conclude with our take on the title question.
影响因子：
2.8
作者：
Miloserdov, Fedor M.;McMullin, Claire L.;Grushin, Vladimir V.
通讯作者：
Grushin, Vladimir V.
影响因子：
15
作者：
L. J. L. Häller-L.-J.-L.-Häller-11042859;M. Page;Stefan Erhardt;S. Macgregor;M. Mahon;M. Naser;Andrea Vélez;M. Whittlesey
通讯作者：
L. J. L. Häller-L.-J.-L.-Häller-11042859;M. Page;Stefan Erhardt;S. Macgregor;M. Mahon;M. Naser;Andrea Vélez;M. Whittlesey
影响因子：
3.6
作者：
Algarra, Andres G.;Cross, Warren B.;Singh, Kuldip
通讯作者：
Singh, Kuldip