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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/60461373:22340/25:43931015

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

1520-5215

Svazek periodika

129

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

2016-2023

Kód UT WoS článku

001433744200001

EID výsledku v databázi Scopus

2-s2.0-85217917259