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- W2016596315 abstract "Abstract The structures and energies of the 1:1 acetylene/cyanoacetylene, acetylene/dicyanoacetylene and cyanoacetylene/dicyanoacetylene complexes in solid argon matrices have been investigated using FT-IR spectroscopy and ab initio calculations, at the B3LYP/6-31G** level of theory. For the three complexes, predicted frequency shifts for the L shaped structures, characterized by a hydrogen bond between the nitrogen of the cyano group and the acetylenic proton, were found to be in good agreement with those experimental. Only in the case of acetylene/cyanoacetylene complex, we obtained a second minimum with a T shaped structure characterized by an interaction between the proton of cyanoacetylene and the Π system of acetylene. It appears clearly that HC3N acts as an electrophile or as a nucleophile in these complexes." @default.
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- W2016596315 date "2004-05-01" @default.
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- W2016596315 title "Acetylenic/cyanoacetylenic complexes: simulation of the Titan’s atmosphere chemistry" @default.
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