2134/15924 Victoria E. Wright Victoria E. Wright Fernando Castro-Gomez Fernando Castro-Gomez Ewa Jurneczko Ewa Jurneczko James C. Reynolds James C. Reynolds Andrew M. Poulton Andrew M. Poulton Steven D.R. Christie Steven D.R. Christie Perdita Barran Perdita Barran Carles Bo Carles Bo Colin S. Creaser Colin S. Creaser Structural studies of metal ligand complexes by ion mobility-mass spectrometry Loughborough University 2014 untagged Chemical Sciences not elsewhere classified 2014-09-24 13:16:19 Journal contribution https://repository.lboro.ac.uk/articles/journal_contribution/Structural_studies_of_metal_ligand_complexes_by_ion_mobility-mass_spectrometry/9391124 Collision cross sections (CCS) have been measured for three salen ligands, and their complexes with copper and zinc using travelling-wave ion mobility-mass spectrometry (TWIMS) and drift tube ion mobility-mass spectrometry (DTIMS), allowing a comparative size evaluation of the ligands and complexes. CCS measurements using TWIMS were determined using peptide and TAAH calibration standards. TWIMS measurements gave significantly larger CCS than DTIMS in helium, by 9 % for TAAH standards and 3 % for peptide standards, indicating that the choice of calibration standards is important in ensuring the accuracy of TWIMS-derived CCS measurements. Repeatability data for TWIMS was obtained for inter- and intra-day studies with mean RSDs of 1. 1 % and 0. 7 %, respectively. The CCS data obtained from IM-MS measurements are compared to CCS values obtained via the projection approximation, the exact hard spheres method and the trajectory method from X-ray coordinates and modelled structures using density functional theory (DFT) based methods. © 2013 Springer-Verlag Berlin Heidelberg.