Metal-mediated organometallic reactions are critical for both catalytic and synthetic chemistry. Density functional theory (DFT) potential-energy calculations are routinely used with a transition-state theory type of approach to understand and predict the reaction mechanisms of organometallic reactions. However, these calculations do not include atomic momentum and thus ignore dynamic effects. Molecular dynamics is a powerful tool for elucidating mechanistic details of chemical reactions. In this dissertation, quasiclassical molecular dynamics studies reveal key mechanistic details about several fundamental organometallic reactions. Chapter 1 provides a brief overview of key molecular dynamics details. Chapters 2-4 provide details on for three classic organometallic reactions involving alkane C-H bonds. These Chapters are from previously published works (J. Am. Chem. Soc. 2018, 140, 11039; Organometallics 2019, 38, 2280; Organometallics, 2021, 40, 1454). Chapter 5 provides details about progress toward performing quasiclassical molecular dynamics simulations of organometallic reactions in explicit organic solvent.
College and Department
Physical and Mathematical Sciences; Chemistry and Biochemistry
BYU ScholarsArchive Citation
Carlsen, Ryan Wayne, "Molecular Dynamics of Organometallic Systems" (2021). Theses and Dissertations. 9230.
molecular dynamics, quasiclassical, organometallic