Free electron transfer from xanthenyl- and fluorenylsilanes (Me-3 or Ph-3) to parent solvent radical cations: Effects of molecule dynamics
| dc.contributor.author | Karakostas, N. | en |
| dc.contributor.author | Naumov, S. | en |
| dc.contributor.author | Siskos, M. G. | en |
| dc.contributor.author | Zarkadis, A. K. | en |
| dc.contributor.author | Hermann, R. | en |
| dc.contributor.author | Brede, O. | en |
| dc.date.accessioned | 2015-11-24T16:38:13Z | |
| dc.date.available | 2015-11-24T16:38:13Z | |
| dc.identifier.issn | 1089-5639 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/8017 | |
| dc.rights | Default Licence | - |
| dc.subject | n-butyl chloride | en |
| dc.subject | density-functional thermochemistry | en |
| dc.subject | charge-transfer | en |
| dc.subject | exact-exchange | en |
| dc.subject | ionization | en |
| dc.subject | benzyltrimethylsilanes | en |
| dc.subject | 9-fluorenol | en |
| dc.subject | derivatives | en |
| dc.subject | systems | en |
| dc.subject | ions | en |
| dc.title | Free electron transfer from xanthenyl- and fluorenylsilanes (Me-3 or Ph-3) to parent solvent radical cations: Effects of molecule dynamics | en |
| heal.abstract | Parent radical cations of nonpolar solvents (alkanes and alkyl chlorides) ionize 9-(trimethylsilyl)xanthenes and 9-(trimethylsilyl)fluorenes in a diffusion-controlled electron transfer. The actual electron jump as the deciding part of the process does not require a defined encounter complex, and therefore the reactants are not subjected to any geometry optimization. Considering the molecule dynamics of the donors, bending motions of the silyl group are concerted with fluctuations of the highest occupied molecular orbital electrons. Ionizing such a standing conformer mixture creates metastable (microsecond) as well as dissociative donor radical cations. A mobility restriction of the benzylic silane group in positions vertical to the phenyl plane stabilizes the radical cations and accounts for a declining amount of dissociative radical cations, which undergo C-Si bond fragmentation in the order benzylsilane > xanthenylsilane > fluorenylsilane. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | Doi 10.1021/Jp055028h | - |
| heal.identifier.secondary | <Go to ISI>://000234259800007 | - |
| heal.identifier.secondary | http://pubs.acs.org/doi/pdfplus/10.1021/jp055028h | - |
| heal.journalName | Journal of Physical Chemistry A | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2005 | - |
| heal.publisher | American Chemical Society | en |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.type | journalArticle | - |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.type.en | Journal article | en |
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