مشخصات پژوهش

عنوان	Theoretical study of formation mechanism for 4-methyl-3-phenylbenzonitrile in the course of the Hiyama and Suzuki–Miyaura reactions
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	Theoretical study of formation mechanism for 4-methyl-3-phenylbenzonitrile in the course of the Hiyama and Suzuki–Miyaura reactions
چکیده	A theoretical study on the mechanism of conversion of 3-bromo-4-methylbenzonitrile into 4-methyl-3-phenylbenzo-nitrile in the course of the Suzuki–Miyaura and Hiyama−Denmark cross-coupling reactions has been performed at Cam-B3LYP-D3 level of theory. With the use of Pd–NHC type complex as the catalyst, the Hiyama−Denmark cross-coupling is best suited for this process from both thermodynamic and kinetic aspects.
پژوهشگران	زینب احمدوند (نفر اول)، مهدی بیات (نفر دوم)