Journal
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
Volume 330, Issue -, Pages 78-84Publisher
ELSEVIER
DOI: 10.1016/j.ijms.2012.08.024
Keywords
Ion-mobility mass spectrometry; Supramolecular coordination-driven assemblies; Collision cross section; Projected superposition approximation
Funding
- Air Force Office of Scientific Research [F49620-03-1-0046]
- National Science Foundation [CHE-0909743]
- National Institutes of Health [GM57052]
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The temperature dependence of the cross sections of rectangular, cyclobis[(2,9-bis[trans-Pt(PEt3)(2)(PF6)] anthracene)(4,4'-dipyridyl)] and triangular cyclotris[(2,9-bis[trans-Pt(PEt3)(2)(PF6)]phenanthrene)(4,4'-dipyridyl)] supramolecular assemblies has been investigated by ion mobility mass spectrometry. Molecular dynamics simulations starting with published X-ray structures of both the rectangle and triangle are used to generate model structures. These model structures are used to generate cross sections for comparison with experiment using the simple projection approximation, the computer intensive trajectory method and the new projected superposition approximation (PSA). It is shown that the PSA method provides the best comparison with experiment for these molecules with unusual topographies but the shape factor needs to use a finer mesh in its calculation than for molecules with more regular shapes like folded proteins. Even so the PSA is nearly a factor of 10 faster than the trajectory method for a small system like the triangle with 410 atoms. (C) 2012 Elsevier B.V. All rights reserved.
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