کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1325601 977391 2006 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Computational study of the transmetalation process in the Suzuki–Miyaura cross-coupling of aryls
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
Computational study of the transmetalation process in the Suzuki–Miyaura cross-coupling of aryls
چکیده انگلیسی

The transmetalation step of the Suzuki–Miyaura cross-coupling between aryl groups is analyzed by means of DFT calculations with the Becke3LYP functional. The halide considered is Ph–Br, and the organoboronic acid is Ph–B(OH)2. The model catalyst is Pd(PH3)2, and the base, OH−. The transmetalation is considered to start from the Pd(Ph)(PH3)2Br complex, the product of the oxidative addition. The results are compared with those of a previous study on the analogous reaction with vinyl groups, and it is shown that the reaction mechanism is very similar.

DFT calculations confirm that the palladium-catalyzed Suzuki–Miyaura cross-coupling between phenyl bromide and phenylboronic acid requires the presence of a base, and suggest that the mechanism starts with the attack of the base on the organoboronic acid.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Organometallic Chemistry - Volume 691, Issue 21, 15 October 2006, Pages 4459–4466
نویسندگان
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