Repozytorium
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Kolekcje
Inne
Cryosolution infrared study of hydrogen bonded halothane acetylene complex.
Autorzy
Rok wydania
2018
Czasopismo
Journal of Molecular Structure
Numer woluminu
1160
Strony
434-439
DOI
10.1016/j.molstruc.2018.02.006
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The interactions between halothane (2-bromo-2-chloro-1,1,1-trifluoroethane) and acetylene (C2H2) are studied by FTIR spectroscopy. Results obtained in liquid cryosolutions in Kr suggest weak complex formation stabilized by H – bond. The complexation enthalpy (∼11 kJ/mol) is evaluated in a series of temperature measurements (T ∼ 120–160 K) of integrated intensity of selected bands performed in liquefied Kr. The quantum chemical MP2/6-311++G(2d,2p) calculations predict four different structures of the complex. The most stable and populated (94% at T∼120 K) structure corresponds to the H – bond between H atom of halothane and pi-electron of triple bond between C atoms of acetylene. Wave numbers of vibrational bands of the most stable structure are calculated in anharmonic approximation implemented in Gaussian program.
Słowa kluczowe
FTIR cryospectroscopy, Halothane, Acetylene, H - bond, Ab initio calculations, Anharmonicity
Adres publiczny
https://doi.org/10.1016/j.molstruc.2018.02.006
Strona internetowa wydawcy
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