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)

Abstract

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
Volume743
Early online date3 Feb 2020
DOIs
Publication statusPublished - 16 Mar 2020

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