Direct Electron Transfer between Aromatic Molecules inside and outside the ZSM-5 Zeolite Channels: An Identification of the EPR Spectra of 1,3,5-Trimethylbenzene Radical Cations Full article
| Journal |
The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
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| Output data | Year: 2022, Volume: 126, Number: 17, Pages: 7421–7430 Pages count : 10 DOI: 10.1021/acs.jpcc.2c00271 | ||
| Tags | Aromatization; Benzene; Electric fields; Electron spin resonance spectroscopy; Electron transitions; Molecules; Paramagnetic resonance; Positive ions; Quantum chemistry; Silica | ||
| Authors |
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| Affiliations |
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Funding (1)
| 1 | Ministry of Science and Higher Education of the Russian Federation | 0239-2021-0010 |
Abstract:
In the present research, the ability for direct electron transfer between aromatic molecules of benzene and 1,3,5-trimethylbenzene located, respectively, inside and outside the ZSM-5 zeolite channels is observed and reported. The performed quantum chemical calculations allowed the first time identification of the electron paramagnetic resonance (EPR) spectrum of 1,3,5-trimethylbenzene radical cations stabilized on the outer surface of zeolite. The obtained data provide an explanation of the mechanism of reversible influence of benzene adsorption and desorption on the formation of its radical cations that was experimentally discovered a long time ago for high silica zeolites. It was revealed that the key factor responsible for the spatial charge division and formation of benzene radical cations, detectable by means of EPR spectroscopy, was electric fields inside the zeolite, facilitating the ejection of positive charges to the terminal benzene molecule in a chain [•(C6H6)+(C6H6)···(C6H6)···•As–] localized inside zeolite’s channels. This process is accompanied by the disappearance of •(C6H6)+ radical cations and the appearance of •(C9H12)+ radical cations detected by the EPR technique. The effect of adsorption-induced reversible charge transfer between aromatic molecules inside the zeolite matrix discovered in the present research can be useful for analysis of the conditions of allowed electron transfer within the 1D structures formed by such molecules.
Cite:
Shubin A.A.
, Volodin A.M.
, Vedyagin A.A.
Direct Electron Transfer between Aromatic Molecules inside and outside the ZSM-5 Zeolite Channels: An Identification of the EPR Spectra of 1,3,5-Trimethylbenzene Radical Cations
The Journal of Physical Chemistry C. 2022. V.126. N17. P.7421–7430. DOI: 10.1021/acs.jpcc.2c00271 WOS Scopus РИНЦ AN OpenAlex
Direct Electron Transfer between Aromatic Molecules inside and outside the ZSM-5 Zeolite Channels: An Identification of the EPR Spectra of 1,3,5-Trimethylbenzene Radical Cations
The Journal of Physical Chemistry C. 2022. V.126. N17. P.7421–7430. DOI: 10.1021/acs.jpcc.2c00271 WOS Scopus РИНЦ AN OpenAlex
Dates:
| Submitted: | Jan 13, 2022 |
| Accepted: | Apr 13, 2022 |
| Published online: | Apr 24, 2022 |
| Published print: | May 5, 2022 |
Identifiers:
| Web of science: | WOS:000814854000009 |
| Scopus: | 2-s2.0-85129292686 |
| Elibrary: | 48582402 |
| Chemical Abstracts: | 2022:1081503 |
| OpenAlex: | W4224325529 |