Molecular Mobility of Tert‐butyl Alcohol Confined in a Breathing MIL‐53 (Al) Metal‐Organic Framework | Sciact - CRIS-система Института катализа

Molecular Mobility of Tert‐butyl Alcohol Confined in a Breathing MIL‐53 (Al) Metal‐Organic Framework Научная публикация

Журнал

ChemPhysChem
ISSN: 1439-4235 , E-ISSN: 1439-7641

Вых. Данные

Год: 2020, Том: 21, Номер: 17, Страницы: 1951–1956 Страниц : 7 DOI: 10.1002/cphc.202000445

Ключевые слова

metal-organic frameworks; alcohols; hydroxyl groups; solid state NMR spectroscopy; molecular mobility

Авторы

Khudozhitkov Alexander E. ^1,2 , Toktarev Alexander V. ¹ , Arzumanov Sergei S. ^1,2 , Gabrienko Anton A. ^1,2 , Kolokolov Daniil I. ^1,2 , Stepanov Alexander G. ^1,2

Организации

1	Boreskov Institute of Catalysis, Siberian Branch of Russian Academy of Sciences
2	Novosibirsk State University

Информация о финансировании (2)

1	Российский фонд фундаментальных исследований	18-29-04009
2	Федеральное агентство научных организаций России	0303-2016-0003

We present a detailed solid state NMR characterization of the molecular dynamics of tert ‐butyl alcohol (TBA) confined inside breathing metal‐organic framework (MOF) MIL‐53 (Al). 27 Al MAS NMR demonstrates that TBA adsorption induces the iX phase of MIL‐53 framework structure with partially shrinked channels. 2 H solid‐state NMR shows that the adsorbed alcohol exhibits anisotropic rotations of the methyl groups around two [[EQUATION]] axes and librations of the molecule as a whole about the axis passing through the TBA C–O bond. These librations are realized by two distinct ways: the faster ones with characteristic time τ D ≈10 ‐9 s at 300 K, reflects the molecule orientation change during the translational jump diffusion along the channel; the slower one with τ l ≈10 ‐6 s at 300 K reflects the local librations at a single coordination site, representing framework hydroxyl groups. We provide an estimation of self‐diffusion coefficient of the alcohol in the MOF: D = 3.4×10 ‐10 m 2 s ‐1 at 300 K. It is inferred that both the framework flexibility and the interaction with framework hydroxyl groups define the dynamics of TBA confined in the channels of MIL‐53 (Al).

Khudozhitkov A.E. , Toktarev A.V. , Arzumanov S.S. , Gabrienko A.A. , Kolokolov D.I. , Stepanov A.G.
Molecular Mobility of Tert‐butyl Alcohol Confined in a Breathing MIL‐53 (Al) Metal‐Organic Framework
ChemPhysChem. 2020. V.21. N17. P.1951–1956. DOI: 10.1002/cphc.202000445 WOS Scopus РИНЦ OpenAlex CAPlusCA PMID

Поступила в редакцию:	28 мая 2020 г.
Принята к публикации:	22 июл. 2020 г.
Опубликована online:	22 июл. 2020 г.
Опубликована в печати:	2 сент. 2020 г.

≡ Web of science:	WOS:000555530700001
≡ Scopus:	2-s2.0-85089031040
≡ РИНЦ:	45428028
≡ OpenAlex:	W3043992392
≡ Chemical Abstracts:	2020:1525176
≡ Chemical Abstracts (print):	182:92808
≡ PMID (PubMed):	32697428

≡ Scopus	5	Сбор данных от 15.02.2026
≡ Web of science	5	Сбор данных от 13.02.2026
≡ РИНЦ	3	Сбор данных от 15.02.2026
≡ OpenAlex	5	Сбор данных от 15.02.2026