Computational Methods in Organometallic Catalysis. Yu Lan

Computational Methods in Organometallic Catalysis - Yu Lan


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Since the whole content of this book is to discuss the theoretical calculation‐based study for the mechanism of transition metal catalysis, we will give only a few examples to show how to study the reaction mechanism by theoretical calculations.

Chemical reaction depicts the resonance structures of (Xantphos)Pd(CH2NBn2)+.

      To summarize, computational organometallic chemistry focuses on some of the stationary points on potential energy surface for the corresponding reactions, which could be used to compare the possible elementary reactions. The lowest energy reaction pathway could be found by theoretical calculations, which is helpful for chemists to understand the reaction mechanism and design new reactions.

Chemical reaction depicts the mechanism of rhodium-catalyzed coupling reaction of quinoline N-oxide and acetylenes.

      Source: From Li et al. [88].

Schematic illustration of the mechanism study of organometallic catalysis by density functional theory calculations.

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