Various energy minima and corresponding fragmentation processes

Alkylsilanes

K. Vékey, Béla Paizs, Árpád Somogyi, Dezsö Knausz, Gabriella Pócsfalvi

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Fragmentation of alkylsilanes, in particular trimethylethylsilane, were studied by mass‐analysed ion kinetic energy (MIKE) and collision‐induced decomposition MIKE techniques. Ab initio and semi‐empirical molecular orbital calculations were applied to explain the main fragmentation processes. These calculations indicate that more than one minimum can be located on the potential energy surface of a given ground‐state molecule ion. These differ from each other mainly in the length of the silicon–carbon bonds. The structures can be adequately described as complexes of a trivalent silyl ion and an alkyl radical. Each of these complexes fragments by the loss of the weakly bound alkyl radical. The calculated energetics of these reactions were found to be in good agreement with the observed energy dependence of the mass spectra.

Original languageEnglish
Pages (from-to)1491-1497
Number of pages7
JournalOrganic Mass Spectrometry
Volume28
Issue number12
DOIs
Publication statusPublished - 1993

Fingerprint

fragmentation
Ions
kinetic energy
Kinetic energy
trivalent ions
ions
Orbital calculations
Potential energy surfaces
mass spectra
energy
molecular orbitals
Molecular orbitals
potential energy
fragments
decomposition
Decomposition
Molecules
molecules

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Medicine
  • Instrumentation

Cite this

Various energy minima and corresponding fragmentation processes : Alkylsilanes. / Vékey, K.; Paizs, Béla; Somogyi, Árpád; Knausz, Dezsö; Pócsfalvi, Gabriella.

In: Organic Mass Spectrometry, Vol. 28, No. 12, 1993, p. 1491-1497.

Research output: Contribution to journalArticle

Vékey, K. ; Paizs, Béla ; Somogyi, Árpád ; Knausz, Dezsö ; Pócsfalvi, Gabriella. / Various energy minima and corresponding fragmentation processes : Alkylsilanes. In: Organic Mass Spectrometry. 1993 ; Vol. 28, No. 12. pp. 1491-1497.
@article{30ab75d8f10a42f0a011b21627976303,
title = "Various energy minima and corresponding fragmentation processes: Alkylsilanes",
abstract = "Fragmentation of alkylsilanes, in particular trimethylethylsilane, were studied by mass‐analysed ion kinetic energy (MIKE) and collision‐induced decomposition MIKE techniques. Ab initio and semi‐empirical molecular orbital calculations were applied to explain the main fragmentation processes. These calculations indicate that more than one minimum can be located on the potential energy surface of a given ground‐state molecule ion. These differ from each other mainly in the length of the silicon–carbon bonds. The structures can be adequately described as complexes of a trivalent silyl ion and an alkyl radical. Each of these complexes fragments by the loss of the weakly bound alkyl radical. The calculated energetics of these reactions were found to be in good agreement with the observed energy dependence of the mass spectra.",
author = "K. V{\'e}key and B{\'e}la Paizs and {\'A}rp{\'a}d Somogyi and Dezs{\"o} Knausz and Gabriella P{\'o}csfalvi",
year = "1993",
doi = "10.1002/oms.1210281221",
language = "English",
volume = "28",
pages = "1491--1497",
journal = "Biological Mass Spectrometry",
issn = "1076-5174",
publisher = "John Wiley and Sons Ltd",
number = "12",

}

TY - JOUR

T1 - Various energy minima and corresponding fragmentation processes

T2 - Alkylsilanes

AU - Vékey, K.

AU - Paizs, Béla

AU - Somogyi, Árpád

AU - Knausz, Dezsö

AU - Pócsfalvi, Gabriella

PY - 1993

Y1 - 1993

N2 - Fragmentation of alkylsilanes, in particular trimethylethylsilane, were studied by mass‐analysed ion kinetic energy (MIKE) and collision‐induced decomposition MIKE techniques. Ab initio and semi‐empirical molecular orbital calculations were applied to explain the main fragmentation processes. These calculations indicate that more than one minimum can be located on the potential energy surface of a given ground‐state molecule ion. These differ from each other mainly in the length of the silicon–carbon bonds. The structures can be adequately described as complexes of a trivalent silyl ion and an alkyl radical. Each of these complexes fragments by the loss of the weakly bound alkyl radical. The calculated energetics of these reactions were found to be in good agreement with the observed energy dependence of the mass spectra.

AB - Fragmentation of alkylsilanes, in particular trimethylethylsilane, were studied by mass‐analysed ion kinetic energy (MIKE) and collision‐induced decomposition MIKE techniques. Ab initio and semi‐empirical molecular orbital calculations were applied to explain the main fragmentation processes. These calculations indicate that more than one minimum can be located on the potential energy surface of a given ground‐state molecule ion. These differ from each other mainly in the length of the silicon–carbon bonds. The structures can be adequately described as complexes of a trivalent silyl ion and an alkyl radical. Each of these complexes fragments by the loss of the weakly bound alkyl radical. The calculated energetics of these reactions were found to be in good agreement with the observed energy dependence of the mass spectra.

UR - http://www.scopus.com/inward/record.url?scp=84989026529&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84989026529&partnerID=8YFLogxK

U2 - 10.1002/oms.1210281221

DO - 10.1002/oms.1210281221

M3 - Article

VL - 28

SP - 1491

EP - 1497

JO - Biological Mass Spectrometry

JF - Biological Mass Spectrometry

SN - 1076-5174

IS - 12

ER -