Rotational Spectra of 2-Ethynylpyridine and Its Monohydrate: Influence of the Ortho-Substitution on Ring Geometry and Intermolecular Hydrogen Bonds

Abstract

Rotational spectra of the 2-ethynylpyridine monomer and its monohydrate have been characterized by pulsed jet Fourier transform microwave spectroscopy complemented with quantum chemical calculations. The measurements of rotational transitions of the 2-ethynylpyridine monomer and its eight monosubstituted isotopologues ( 15 N and 13 C) in natural abundances allow an accurate structural description of the skeleton of 2-ethynylpyridine. For the monohydrate, only the most stable isomer, stabilized by an O−H•••N and a secondary C−H•••O hydrogen bonds, has been observed in the supersonic jet. Johnson's noncovalent interaction and quantum theory of atoms in molecules analyses have been performed and compared with results for several ortho-substituted pyridine derivatives to elucidate the general trend in their binding energies.