Fragmentation of Methylphenylsilane and Trimethylphenylsilane: A Combined Theoretical and Experimental Study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26310%2F15%3APU115409" target="_blank" >RIV/00216305:26310/15:PU115409 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.ijms.2015.05.004" target="_blank" >http://dx.doi.org/10.1016/j.ijms.2015.05.004</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.ijms.2015.05.004" target="_blank" >10.1016/j.ijms.2015.05.004</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Fragmentation of Methylphenylsilane and Trimethylphenylsilane: A Combined Theoretical and Experimental Study

Popis výsledku v původním jazyce

The electron impact ionization (EII) of methylphenylsilane (MPS), dimethylphenylsilane (DMPS) andtrimethylphenylsilane (TMPS) was investigated using the mass spectrometry technique. The composition of fragmentation products from MPS and TMPS measured in this work is interpreted with respect tothe ionization energy, appearance energies of fragments and bond dissociation energies of selected bonds.The results are compared to the previously published experimental data for DMPS. Comparison with thetheoretical bond dissociation energies calculated using the density functional theory (DFT) calculationsis presented. Using the combined experimental and theoretical approaches, we have focused our recentstudies on the common features as well as basic differences of the fragmentation schemes of all threemolecules. The elimination of the H2molecule, specific for MPS but rarely observed in the other two compounds, was also of high interest in our studies. It can run in two mechanisms: (i) loss of two hydrogensone-by-one and (ii) elimination of H2in one step. We can predict which mechanism is more probableaccording to the DFT calculated energy profile of reaction. The calculated predictions were in correlationwith the composition of fragmentation products determined experimentally from mass spectra.

Název v anglickém jazyce

Fragmentation of Methylphenylsilane and Trimethylphenylsilane: A Combined Theoretical and Experimental Study

Popis výsledku anglicky

The electron impact ionization (EII) of methylphenylsilane (MPS), dimethylphenylsilane (DMPS) andtrimethylphenylsilane (TMPS) was investigated using the mass spectrometry technique. The composition of fragmentation products from MPS and TMPS measured in this work is interpreted with respect tothe ionization energy, appearance energies of fragments and bond dissociation energies of selected bonds.The results are compared to the previously published experimental data for DMPS. Comparison with thetheoretical bond dissociation energies calculated using the density functional theory (DFT) calculationsis presented. Using the combined experimental and theoretical approaches, we have focused our recentstudies on the common features as well as basic differences of the fragmentation schemes of all threemolecules. The elimination of the H2molecule, specific for MPS but rarely observed in the other two compounds, was also of high interest in our studies. It can run in two mechanisms: (i) loss of two hydrogensone-by-one and (ii) elimination of H2in one step. We can predict which mechanism is more probableaccording to the DFT calculated energy profile of reaction. The calculated predictions were in correlationwith the composition of fragmentation products determined experimentally from mass spectra.

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

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

ISSN

1387-3806

e-ISSN

1873-2798

Svazek periodika

385

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

12

Strana od-do

1-12

Kód UT WoS článku

000357545600001

EID výsledku v databázi Scopus

2-s2.0-84930755716