Release of Neutrals in Electron-Induced Ligand Separation from MeCpPtMe3: Theory Meets Experiment

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F25%3A00618296" target="_blank" >RIV/61388955:_____/25:00618296 - isvavai.cz</a>
Alternative codes found
RIV/60461373:22340/25:43931015
Result on the web
<a href="https://hdl.handle.net/11104/0365149" target="_blank" >https://hdl.handle.net/11104/0365149</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.4c08259" target="_blank" >10.1021/acs.jpca.4c08259</a>

Result language
angličtina
Original language name
Release of Neutrals in Electron-Induced Ligand Separation from MeCpPtMe3: Theory Meets Experiment
Original language description
The interest in the electron impact-induced ligand release from MeCpPtMe3 [trimethyl(methylcyclopentadienyl)platinum(IV)] is motivated by its widespread use as a precursor in focused electron and ion beam nanofabrication. By experimentally studying the electron impact dissociative ionization of MeCpPtMe3 under single-collision conditions, we have found that the removal of two methyl radicals is energetically more favorable than the removal of one radical and even energetically comparable to the nondissociative ionization of MeCpPtMe3. This observation is explained by the structural rearrangement of the MeCpPtMe3 + ion prior to dissociation, resulting in the removal of ethane instead of two methyl groups. This fragmentation pathway is computationally confirmed and studied by irradiation-driven molecular dynamics (IDMD) simulations. The formation of complex molecules in irradiation-induced molecular dissociation is a general phenomenon that can occur in various molecular systems. This study explains the puzzling results of previous experiments with MeCpPtMe3 molecules and highlights the use of the IDMD approach to describe radiation-induced chemical transformations in molecular systems.
Czech name
—
Czech description
—

Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)