A chalcogen-bonded complex (CH3)3N⋯S[dbnd]C[dbnd]O characterised by rotational spectroscopy

Eva Gougoula, Joe A. Moxon, Nicholas R. Walker*, Anthony C. Legon*

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

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Rotational spectra of 5 isotopologues of (CH3)3N⋯S[dbnd]C[dbnd]O were observed by chirped-pulse, Fourier-transform microwave spectroscopy. Spectroscopic constants B0, DJ, DJK and the 14N nuclear quadrupole coupling constant χaa(14N) determined for the symmetric-top isotopologues (CH3)3N⋯S[dbnd]C[dbnd]O, (CH3)3N⋯34S[dbnd]C[dbnd]O, (CH3)3N⋯S[dbnd]13C[dbnd]O, (CD3)3N⋯S[dbnd]C[dbnd]O and (12CH3)2(13CH3)14N⋯S[dbnd]C[dbnd]O show that the intermolecular binding involves a chalcogen bond to S rather than O. Changes in various properties (the distance r(N⋯S) and the force constants kσ and kθθ associated with intermolecular stretching and angular oscillation θ of the trimethylamine subunit, respectively) from those of H3N⋯S[dbnd]C[dbnd]O allow for the effect of complete methylation of NH3 on the chalcogen bond to be assessed.

Original languageEnglish
Article number137177
JournalChemical Physics Letters
Early online date3 Feb 2020
Publication statusPublished - 16 Mar 2020

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