2000
DOI: 10.1002/1521-3765(20000915)6:18<3345::aid-chem3345>3.0.co;2-j
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Conformation and Stability of the Hydrogen-Bonded Complex 6-Oxabicyclo[3.1.0]hexane⋅⋅⋅HCl

Abstract: The hydrogen-bonded complex between 6-oxabicyclo[3.1.0]hexane and hydrogen chloride was investigated by microwave spectroscopy in a supersonic jet. A dual flow pulsed valve was used to preclude chemical reaction between the monomers. Only the equatorial conformer was observed and the spectra of three isotopomers, (C5H8O, H35Cl), (C5H8O, H37Cl) and (C5H8O, D35Cl), were measured. The derived structure of the complex has Cs symmetry with the hydrogen chloride pointing to the domain of the equatorial lone pair of … Show more

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Cited by 10 publications
(7 citation statements)
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“…We also observed spectra from three unique 13 C isotopologues of CPO, of which two pairs of these isotopologues had intensities that were about twice as large as the lone 13 C γ isotopologue, consistent with the observations in ref . This reconfirms that the pairs of β and α carbons are equivalent to their symmetric β′ and α′ counterparts, respectively, see Figure .…”
Section: Methodssupporting
confidence: 90%
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“…We also observed spectra from three unique 13 C isotopologues of CPO, of which two pairs of these isotopologues had intensities that were about twice as large as the lone 13 C γ isotopologue, consistent with the observations in ref . This reconfirms that the pairs of β and α carbons are equivalent to their symmetric β′ and α′ counterparts, respectively, see Figure .…”
Section: Methodssupporting
confidence: 90%
“…This reconfirms that the pairs of β and α carbons are equivalent to their symmetric β′ and α′ counterparts, respectively, see Figure . The heavy atom Kraitchman substitution structure confirms the C s symmetry of the molecule and boat structure of the ring as in refs and . Although, Kraitchman substitution coordinates are absolute values, only the coordinates with the signs given in Table are consistent with all the isotopologue substitution coordinates and the r e structure from a DFT calculation with a basis set, B3LYP/6-311++g(2df,2pd), using the Gaussian suite of programs .…”
Section: Methodssupporting
confidence: 76%
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