Реферат: The energy profile for vinyl iodide (RI) electrophile C(sp2)–C(sp2) homocoupling catalyzed by platinum(II) iodo complexes has been theoretically evaluated by the DFT method using the hybrid meta exchange-correlation functional M06 and the LANL2DZ basis set in the Gaussian09 software package. The reaction mechanism proposed earlier on the basis of experimental data was confirmed, consisting of the sequence of the following steps: RI oxidative addition to PtII to form the intermediate compound RPtIV— reduction of the latter by iodide ions into RPtII—RI oxidative addition to form R2PtIV—reductive elimination to yield the final butadiene-1,3. The highest activation barrier was found for the oxidative addition of the second vinyl iodide molecule, which is consistent with the experimental fact that the overall catalytic reaction rate is limited by just this step.

Библиографическая ссылка: Krasnyakova T.V. , Nikitenko D.V. , Gusev A.A. , But’ko V.G. , Mitchenko S.A.
Vinyl Iodide Homocoupling Catalyzed by Platinum(II) Iodo Complexes: A DFT Study
Kinetics and Catalysis. 2024. V.65. N4. P.336-346. DOI: 10.1134/s0023158424601700 WOS Scopus РИНЦ CAPlusCA OpenAlex

Даты:

Поступила в редакцию:	14 дек. 2023 г.
Принята к публикации:	29 апр. 2024 г.
Опубликована online:	4 сент. 2024 г.

Идентификаторы БД:

Web of science:	WOS:001306479500009
Scopus:	2-s2.0-85203077443
РИНЦ:	69094915
Chemical Abstracts:	2024:1909934
Chemical Abstracts (print):	188:194969
OpenAlex:	W4402243097

Альметрики: