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Inelastic and quasielastic neutron scattering and IR and R spectroscopic studies of 1,2,4,5-tetracyanobenzene(TCNB)-1,2,4,5-tetramethylbenzene(durene) complex.
Autorzy
Rok wydania
2007
Czasopismo
Numer woluminu
80
Strony
489-500
DOI
10.1080/01411590701339344
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The infrared and Raman spectra for durene, tetracyanobenzene and their 1 : 1 complex were studied. Simultaneously the neutron scattering experiments (INS and QENS) were performed. A detailed analysis of the modes assigned to the methyl groups vibrations were analyzed based on the simulated frequencies and intensities by using the GAUSSIAN-03 and auntie-CLIMAX programs. A good agreement between calculated frequencies and INS experimental ones was found. Moreover the calculations generate, with a quite high accuracy, the observed lattice phonons below 70 cm−1. The QENS studies have shown that the activation energy for the 120° CH3 jumps equal to 49 ± 13 meV for durene and 35 ± 12 meV for the complex confirming that the complexation leads to a decrease of the potential barrier for the methyl group rotations.
Słowa kluczowe
INS, QENS, IR, Raman spectroscopies, Tetracyanobenzene, Durene
Adres publiczny
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