MALDI-Fourier transform mass spectrometric and theoretical studies of donor–acceptor and donor–bridge–acceptor fullerenes

Abstract

Fourier-transform ion cyclotron resonance (FTICR) mass spectrometric studies have been performed on donor–acceptor and donor–bridge–acceptor fullerene-based systems. Matrix-assisted laser desorption/ionization (MALDI) was used for ion production; both the positive and negative ion modes were utilized. In addition, collision-induced dissociation (CID) experiments were carried out to study the movement of the charge (electron or hole) upon fragmentation. The experiments are complemented by ab initio theoretical calculations yielding both molecular orbital energies and electron density distributions. It was found that the theoretical electron density map predicted the experimentally observed fragmentation correctly in every case. Both the calculations and the MS experiments may be useful in studying these and related donor-acceptor systems in view of their use for charge separation and eventually, solar energy production.