Rotational Detection of the Missing Conformers of 2-Chloropropionic Acid.

ABSTRACT: The conformational space of 2-chloropropionic acid was reinvestigated using millimeter-wave and chirp-polarization Fourier transform microwave spectroscopies under isolated conditions in supersonic expansions. Besides the global minimum (carbonyl oxygen eclipsed with the methyl group), two additional conformers were identified: one with the carbonyl eclipsed relative to the α-C-H bond, and another stabilized by an intramolecular OH···Cl hydrogen bond. The latter interaction is evidenced by a decrease in |χ_zz|: the chlorine nuclear quadrupole coupling constant associated with the principal axis lying along the C-Cl bond and an increase in the asymmetry parameter η = (χ_xx - χ_yy)/χ_zz of the chlorine quadrupole coupling te

SUBMITTER: Sun F 

PROVIDER: S-EPMC12862800 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature