Pyridine N-oxide/trichloroacetic acid complex in acetonitrile: FTIR spectra, anharmonic calculations and computations of 1–3D potential surfaces of O–H vibrations.

Highlights: [•] Two conformers of PyO⋅TCA complex in acetonitrile with short hydrogen bond were found. [•] For conformers IR spectra were calculated in harmonic and anharmonic approximations. [•] 1–3D PES for the motion of the hydrogen atom in both conformers were build. [•] Frequencies of OH vibrations were found by numerical solution of Schrödinger equation. [•] We analyzed increasing of anharmonicity while solving PyO⋅TCA complex in acetonitrile. [ABSTRACT FROM AUTHOR]