Abstract by Joseph Wilson
Chemistry and Biochemistry
The Effects of Neutral Guest in Cucurbituril Complexes Containing Various Metals on Its CRAFTI Collision Cross Sections
To assess a molecule’s applications it is paramount to know its structure. The tertiary structure plays a significant role in possible reactions and is difficult to find experimentally. We propose a new method called CRAFTI (cross sectional areas by Fourier transform ion cyclotron resonance) that calculates collision cross sections by line width measurements in FT-ICR (Fourier transform ion cyclotron resonance mass spectrometry experiments.
Previous work has shown that CRAFTI measurements at low collision energies yield results smaller than the computed orientationally-averaged projected area cross sections for ions, but the results asymptotically approach the computed value at energies high enough to ensure collision-induced dissociation upon single collisions.
We expect to see the measured relative cross section of both empty and full complex ions converge on the same cross section values at high kinetic energies if the guest is bound internally, and in every case examined so far the values have converged as expected.