Hyperfine Coupling Constants of the Mu-t-Butyl Radical in NaY and USY Compared with Similar Data in the Bulk and with Ab Initio Theory
| Autor: | Donald J. Arseneau, Donald G. Fleming, Michael D. Bridges, Ya Kun Chen, Yan Alexander Wang |
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| Rok vydání: | 2013 |
| Předmět: |
Coupling constant
Muon Proton Chemistry Ab initio theory Surfaces Coatings and Films Electronic Optical and Magnetic Materials law.invention Hyperfine coupling General Energy law Computational chemistry Phase (matter) Physical chemistry Physical and Theoretical Chemistry Zeolite Electron paramagnetic resonance |
| Zdroj: | The Journal of Physical Chemistry C. 117:16523-16539 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/jp406879t |
| Popis: | A first complete μSR study of the T dependences of the (reduced) muon, Aμ′(T), and proton, Ap(T), β-hyperfine coupling constants (hfcc) of the muoniated t-butyl radical is reported in the faujasitic zeolites NaY and USY, and the results are compared with similar data and with early EPR results in condensed bulk phases. The results are also compared with single-molecule UMP2 and DFT/B3LYP calculations in the bulk and in an NaY zeolite fragment of Si and O atoms with both OH- and H-capping. Muon hfcc are reported for the first time for the Mu-isobutyl radical in the bulk phase and are also compared with theory and with EPR data. The present results for the muon and proton hfcc of Mu-t-butyl in the bulk complement earlier work published elsewhere at higher temperatures but are extended here down to 5 K to facilitate comparisons with in vacuo theory at 0 K. Good fits to the data for both Aμ′(T) and Ap(T) for Mu-t-butyl are found from the calculated hfcc in both the bulk and in NaY, assuming a Boltzmann-weight... |
| Databáze: | OpenAIRE |
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