Rupture mechanism of aromatic systems from graphite probed with molecular dynamics simulations
Intermolecular interactions involving aromatic rings are of pivotal importance in many areas of chemistry, biology and materials science. Mimicking recent atomic force microscopy (AFM) experiments that measured the adhesion forces of single pi-pi complexes, here interactions between pyrene/coronene...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 26(2010), 13 vom: 06. Juli, Seite 10791-5 |
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| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2010
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Polycyclic Compounds Pyrenes Graphite 7782-42-5 coronene 7YY0X5XT1W pyrene 9E0T7WFW93 |
| Zusammenfassung: | Intermolecular interactions involving aromatic rings are of pivotal importance in many areas of chemistry, biology and materials science. Mimicking recent atomic force microscopy (AFM) experiments that measured the adhesion forces of single pi-pi complexes, here interactions between pyrene/coronene and graphite have been probed by force-probe molecular dynamics (FPMD) simulations. The pyrene or coronene molecule was connected to a virtual spring through a flexible poly(ethylene glycol) (PEG) linker and was pulled away from graphite in water under constant velocity. Pyrene and coronene showed similar unbinding pathways featuring four states, with a transition and an intermediate state connecting the bound and unbound states in terms of distance and interplanar angles. Transient conformations with tilted orientations (approximately 40 degrees) and with one side of the aromatic structure still in contact with the graphite surface (approximately 70 degrees) were identified as the transition and intermediate states, respectively, similar to previously observed perpendicularly stacked benzene dimers. The distance to transition state x(tr) was determined to be 0.23 +/- 0.03 nm both for pyrene/graphite and coronene/graphite. The complexes share similar unbinding pathways, but coronene binds to graphite more strongly than to pyrene |
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| Beschreibung: | Date Completed 30.09.2010 Date Revised 15.11.2012 published: Print Citation Status MEDLINE |
| ISSN: | 1520-5827 |
| DOI: | 10.1021/la1006007 |