O’Brien, Christopher J. published the artcileTowards the rational design of palladium-N-heterocyclic carbene catalysts by a combined experimental and computational approach, Application of (4-Bromobut-1-yn-1-yl)trimethylsilane, the publication is Tetrahedron (2005), 61(41), 9723-9735, database is CAplus.
A combined exptl. and computational approach towards the development of Pd-NHC catalysts is described. A range of benzimidazolylidinium ligands incorporating electron-rich and electron-poor substituents were prepared and evaluated in the Suzuki reaction. The most electron-rich ligand showed the highest catalytic activity. Based on this information, the first alkyl-alkyl Negishi cross-coupling reaction protocol was developed. Evaluation of N,N’-diaryl-(4,5-dihydro)imidazolylidinium ligands showed a strong dependence on the steric topog. around the metal center. A computational study of the most active ligand in the Negishi reaction, its Pd(0) and PdCl2-complexes and related structures were modeled at the B3LYP/DZVP and HF/3-21G levels of theory. The potential energy hypersurfaces flattened with increase in ligand size. Binding energies were computed for carbene/Pd(0) adducts (in the range â?1-40 kcal mol-1), roughly double that for PH3 (â?6 kcal mol-1). Weak intramol. interactions were found using AIM analyses.
Tetrahedron published new progress about 69361-41-7. 69361-41-7 belongs to bromides-buliding-blocks, auxiliary class PROTAC Linker,Aliphatic Linker, name is (4-Bromobut-1-yn-1-yl)trimethylsilane, and the molecular formula is C7H13BrSi, Application of (4-Bromobut-1-yn-1-yl)trimethylsilane.
Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary