Unexpected conformational dynamics associated with racemization in the [Cp'''2NdI] complex in solution {where Cp''' = 1,3,4-tris(tert-butyl)cyclopentadienide}

Unexpected conformational dynamics associated with racemization in the [Cp'''2NdI] complex in solution {where Cp''' = 1,3,4-tris(tert-butyl)cyclopentadienide} Научная публикация

Журнал

New Journal of Chemistry
ISSN: 1369-9261 , E-ISSN: 1144-0546

Вых. Данные

Год: 2024, Том: 48, Номер: 33, Страницы: 14516-14520 Страниц : 5 DOI: 10.1039/d4nj02185a

Авторы

Babailov S.P. ¹ , Afonin M.Yu. ¹ , Kompankov N.B. ¹ , Fomin E.S. ²

Организации

1	Institute of Inorganic Chemistry, A.V. Nikolaev SB RAS, Novosibirsk, Russia
2	Institute of Cytology and Genetics of the Siberian Branch of the Russian Academy of Sciences, Av. Lavrentyev 10, Novosibirsk, 630090, Russian Federation

1H NMR measurements are reported for the C6D6 solution of the complex [Cp'''2NdI] {where Cp''' = 1,3,4-tris(tert-butyl)cyclopentadienide}. Temperature dependences of the 1H NMR spectra of the complex have been analyzed using the band shape analysis, taking into account the temperature variation of paramagnetic chemical shifts, within the frame of the dynamic NMR method. Conformational dynamics of the complex is conditioned by the process of racemization (with the value of the Gibbs activation energy ΔG≠298 = 58±3 kJ/mol). Due to substantial temperature dependence of paramagnetic shifts, the complex can considered as a NMR thermosensor reagent for local temperature monitoring. Good agreement between the calculated and experimental lanthide-induced paramagnetic shifts in the 1H NMR spectra indicates the similarity of the structure of the complex in solution of C6D6 and the structure in the crystalline phase, found from the data of the X-ray structural study of the similar complex.

Babailov S.P. , Afonin M.Y. , Kompankov N.B. , Fomin E.S.
Unexpected conformational dynamics associated with racemization in the [Cp'''2NdI] complex in solution {where Cp''' = 1,3,4-tris(tert-butyl)cyclopentadienide}
New Journal of Chemistry. 2024. V.48. N33. P.14516-14520. DOI: 10.1039/d4nj02185a WOS Scopus РИНЦ OpenAlex

Поступила в редакцию:	9 мая 2024 г.
Принята к публикации:	24 июн. 2024 г.
Опубликована online:	1 июл. 2024 г.
Опубликована в печати:	7 сент. 2024 г.

Web of science:	WOS:001284246500001
Scopus:	2-s2.0-85200589702
РИНЦ:	73557868
OpenAlex:	W4400213390

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