Translational vibrations between chains of hydrogen-bonded molecules in solid-state aspirin form I

Abstract

We perform dispersion-corrected first-principles calculations, and far-infrared (terahertz) spectroscopic experiments at 4K, to examine translational vibrations between chains of hydrogen-bonded molecules in solid-state aspirin form I. The calculated frequencies and relative intensities reproduce the observed spectrum to accuracy of 11cm−1 or less. The stronger one of the two peaks assigned to the translational mode includes the stretching vibration of the weak hydrogen bond between the acetyl groups of a neighboring one-dimensional chain. The calculation of aspirin form II performed for comparison gives the stretching vibration of the weak hydrogen bond in one-dimensional chain.