Encasing of Na+ ion in dimer-formed acetic acid clusters

Peaks with anomalous abundance found in the mass spectra are associated with ions with enhanced stability. Among the scientific community focused on mass spectrometry, these peaks are called 'magic peaks' and their stability is often because of suggestive symmetric structures. Here, we report findings on ionised Na-acetic acid clusters [Na+-(AcA)n] produced by Na-doping of (AcA)n and UV laser ionisation. Peaks labelled n = 2, 4, 8 are clearly distinguishable in the mass spectra from their anomalous intensity. Ab initio calculations helped elucidate cluster structures and energetic. A plausible interpretation of the magic peaks is given in terms of (AcA)n formed by dimer aggregation. The encasing of Na+ by twisted dimers is proposed to be the origin of the enhanced cluster stability. A conceivable dimer-formed tube-like closed structure is found for the Na+-(AcA)8.