Non-covalent interaction of heteroaromatic: Rotational spectroscopy of the thiazole-formic acid complex†.

The characteristics of non-covalent linkages between thiazole and formic acid were explored by pulsed jet Fourier transform microwave spectroscopy supplemented with quantum chemical calculations. Rotational fingerprints of the thiazole⋯HCOOH and thiazole⋯HCOOD species were successfully measured in the supersonic expansion, both exhibiting ¹⁴N quadrupole coupling hyperfine structure. The observed conformation has C_s symmetry, controlled by a predominant O–H⋯N hydrogen bond and an additional C–H⋯O hydrogen bond. The property of intermolecular non-covalent interactions emerging in the complex has been ulteriorly elucidated by implementing Johnson's non-covalent interaction analysis and the symmetry adapted perturbation theory analysis. [ABSTRACT FROM AUTHOR]