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• W2417344799 endingPage "5543" @default.
• W2417344799 startingPage "5537" @default.
• W2417344799 abstract "The microwave spectrum of propargyl selenol, HC[triple bond]CCH(2)SeH, has been investigated in the 19-80 GHz spectral range at -30 degrees C. The spectra of five isotopologues of one conformer, which has a synclinal conformation for the C-C-Se-H link of atoms, were assigned. This conformational preference allows for the formation of a weak intramolecular hydrogen bond between the hydrogen atom of the selenol group and the pi electrons of the triple bond. This hydrogen-bonded conformer is at least 5 kJ/mol more stable than the rotamer having an antiperiplanar conformation for the C-C-Se-H chain. The microwave spectrum clearly shows that the hydrogen atom tunnels between the two mirror-image synclinal forms, but it was not possible to determine the tunneling frequency. The microwave study has been augmented by quantum chemical calculations at the MP2/aug-cc-pVTZ and B3LYP/aug-cc-pVTZ levels of theory. These calculations predict rotational and centrifugal distortion constants that are in good agreement with the experimental counterparts but predict a far too small energy difference of approximately 1.5 kJ/mol for the energy difference between the antiperiplanar and synclinal forms. The conformational properties and internal hydrogen bonding of HC[triple bond]CCH(2)SeH are compared with similar properties of other selenols, which are stabilized by intramolecular hydrogen bonds." @default.
• W2417344799 created "2016-06-24" @default.
• W2417344799 creator A5055130466 @default.
• W2417344799 creator A5060500902 @default.
• W2417344799 creator A5076334775 @default.
• W2417344799 date "2010-04-08" @default.
• W2417344799 modified "2023-09-24" @default.
• W2417344799 title "Microwave Spectrum and Intramolecular Hydrogen Bonding of Propargyl Selenol (HC≡CCH₂SeH)" @default.
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• W2417344799 doi "https://doi.org/10.1021/jp101245f" @default.
• W2417344799 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20377211" @default.
• W2417344799 hasPublicationYear "2010" @default.
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