Modelling and Rationalizing Organometallic Chemistry with Computation: Where Are We?

Lionel Perrin, Kevin Carr, David McKay, Claire L McMullin, Stuart Alan Macgregor, Odile Eisenstein

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

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.

Original languageEnglish
Title of host publicationComputational Studies in Organometallic Chemistry
EditorsS. A. Macgregor, O. Eisenstein
PublisherSpringer International Publishing
Pages1-37
Number of pages37
ISBN (Print)9783319316369
DOIs
Publication statusPublished - 2016

Publication series

NameStructure and Bonding
PublisherSpringer International Publishing
Volume167
ISSN (Print)0081-5993

Keywords

  • Bond activation
  • Computational chemistry
  • DFT
  • Dispersion correction
  • Mechanism
  • Modelling
  • Organometallics
  • Selectivity
  • SIGMA-BOND METATHESIS
  • H ACTIVATION
  • CATALYTIC HYDROMETHYLATION
  • NONCOVALENT INTERACTIONS
  • TRIHYDRIDE COMPLEXES
  • FLUORINE EXCHANGE
  • HYDROGEN HYDROGEN
  • SELECTION-RULES
  • NOBEL LECTURE

Cite this

Perrin, L., Carr, K., McKay, D., McMullin, C. L., Macgregor, S. A., & Eisenstein, O. (2016). Modelling and Rationalizing Organometallic Chemistry with Computation: Where Are We? In S. A. Macgregor, & O. Eisenstein (Eds.), Computational Studies in Organometallic Chemistry (pp. 1-37). (Structure and Bonding; Vol. 167). Springer International Publishing. https://doi.org/10.1007/430_2015_176