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Inne
CH···B interactions in acetylene containing solutions: experimental and theoretical DFT studies.
Autorzy
Rok wydania
2003
Czasopismo
Journal of Molecular Structure
Numer woluminu
645
Strony
295-302
DOI
10.1016/S0022-2860(02)00589-6
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Weak to medium H-bonded interactions of the CH⋯B type (B=CS2 and N(CD)5) have been studied in C2H2/B mixtures. The spectral characteristics (frequency, width, and absolute integral intensity) of the CH asymmetric stretching band of acetylene were determined. Analogously to C2H2/CO2 system studied earlier, in the case of CS2 solutions, the combination bands ascribed to simultaneous excitations of vibrations of interacted CS2 and C2H2 molecular partners have been found. The observed spectroscopic features have been compared with the results of theoretical DFT/B3LYP calculations utilizing the 6-311++G(3df, 3pd) basis set. They predict 1:1 and 1:2 complex formations with the linear H-bonded structure in the case of N(CD)5 and nonlinear weakly bounded structures in the case of CS2. The results obtained suggest predomination of 1:1 complexes of acetylene with pyridine in Xe and CS2 solutions at conditions studied.
Adres publiczny
https://doi.org/10.1016/S0022-2860(02)00589-6
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