Quantum chemically computed Gibbs free-energy pathway for the cyclopropanation of DVTMS by diazomethane

July 17, 2024

• Title:       

  Quantum chemically computed Gibbs free-energy pathway for the cyclopropanation of DVTMS by diazomethane

• Image Source:

  Palladium-catalyzed synthesis of diarylbenzenes from coupling reactions between equal amount of diiodoarenes and arylboronic acids

• Mark:

  Figure 3, Figure 4

• Associated context:

  The DFT that Pd-calculations reveal (DVTMS)(trimethylvinylsilane) complex 41 is about 65 kJ mol^-1 more stable than the corresponding tris(trime-thylvinylsilane) complex 42 (Figure 4), while the activation barriers for the rate-determining formation of Pd(=CH₂)-(DVTMS)] (C, Figure 3) and [Pd(=CH₂)(trimethyl-vinylsilane)2](C', Figure 4) are 59.6 and 64.5 kJmol^-1, respectively.