Decameric uracil complexes around Li+

Electrospray ionization (ESI) in combination with mass spectrometry (MS) experiments were carried out to study decameric uracil complexes cationized with Li⁺ ion. A previous study has shown that, under specific experimental conditions, a particularly intense peak of the decamer U₁₀Li⁺ is formed, which was referred to as an indication for so‐called ‘magic number’ cluster. In order to gain more insight on the structure of this decameric complex, here, we report experimental studies concerning the kinetics of the fragmentation. In accordance with the new experimental data, structural models were constructed and fully optimized using ab initio and density functional theory quantum chemistry calculations. The theoretical study allowed us to propose a stable gas‐phase structure which is compatible with all experimental findings. Copyright © 2010 John Wiley & Sons, Ltd.