Loss of benzene from methylphenylsilane and dimethylphenylsilane molecular cations

Choe, Joong Chul

doi:10.1016/j.ijms.2004.11.010

Cited by 7 publications

(12 citation statements)

References 22 publications

(45 reference statements)

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“…The bond dissociation energies and appearance energies of selected particular ions for MPS determined from experiment and calculated using the theory from B3LYP/6-311++G(d,p) level are summarized in Table 3. We also compare our data which were previously calculated by Choe [27]. There was found to be a significant discrepancy between the theoretically calculated energy and the experimental data for the ion with a mass of 120.…”

Section: Single Bond Cleavagementioning

confidence: 57%

“…The Table 3 The appearance energies and bond dissociation energies of selected positive ions for methylphenylsilane determined from experiment and calculated using the theory from B3LYP/6-311++G(d,p) level. Data from [27] were converted (1 kJ mol −1 = 0.0103642 eV). In the case of DMPS, the electron is again removed from the phenyl ring.…”

Section: Single Bond Cleavagementioning

confidence: 99%

“…The energy and optimized geometry were calculated using the MP2 and DFT methods, respectively. Next, the ionization process (the first step in Scheme 1) was also included in the theoretical calculations [27]. Veszprémi et al [28] calculated the ionization energy of the TMPS molecule using complete neglect of the differential overlap method with spectroscopic parameterization (CNDO/S) and measured it based on the mass spectrum produced by ultraviolet photoelectron spectroscopy.…”

Section: Introductionmentioning

confidence: 99%

“…Veszprémi et al [28] calculated the ionization energy of the TMPS molecule using complete neglect of the differential overlap method with spectroscopic parameterization (CNDO/S) and measured it based on the mass spectrum produced by ultraviolet photoelectron spectroscopy. Choe [27] calculated the dissociation energies required to lose benzene from the phenylsilane derivatives (except for the TMPS molecule) by use of the DFT calculations at the B3LYP/6-311++G(d,p) level. The DFT calculations showed that the increase of methyl substituents in the silicon atom made the dissociation process easier.…”

Section: Introductionmentioning

confidence: 99%

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Fragmentation of methylphenylsilane and trimethylphenylsilane: A combined theoretical and experimental study

Alsheikh

Žídek

Krčma

et al. 2015

International Journal of Mass Spectrometry

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Section: Single Bond Cleavagementioning

confidence: 57%

Section: Single Bond Cleavagementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Fragmentation of methylphenylsilane and trimethylphenylsilane: A combined theoretical and experimental study

Alsheikh

Žídek

Krčma

et al. 2015

International Journal of Mass Spectrometry

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“…The importance of the DMPS molecule for the chemistry and technology has been described above. The present study was additionally motivated by the experimental and theoretical work of Choe 6. In that work, the fragmentation of the phenyl silane derivatives initiated by EI have been studied using sector field mass spectrometer combined with TOF MS in order to study MID (metastable ion decomposition).…”

Section: Introductionmentioning

confidence: 99%

Electron Ionization of Dimethylphenylsilane – Appearance Energies of Selected Ionic Fragments

Kočišek¹,

Stružínský²,

Sahánková³

et al. 2011

Plasma Processes & Polymers

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Electron ionization (EI) to dimethylphenylsilane (DMPS) is studied in crossed electron‐molecular beams experiment. Using this technique with improved energy resolution of the electron beam, the positive mass spectra and the relative partial cross sections for EI to DMPS are obtained. The ionization energy of DMPS of 9.04 ± 0.06 eV and the threshold energies for dissociative ionization channels are estimated. The bond dissociation energies for single bond cleavage channels are also estimated on the basis of experimental observations. The detection of doubly charged ions of DMPS2+ (AE = 26.3 ± 1 eV) as well as several other doubly charged fragments is discussed in detail.

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Investigations of the fragmentation pathways of benzylpyridinium ions under ESI/MS conditions

Zins

Rondeau

Karoyan³

et al. 2009

J. Mass Spectrom.

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Benzylpyridinium ions are often used as 'thermometer ions' in order to evaluate the internal energy distribution of the ions formed in sources of mass spectrometers. However, the detailed fragmentation pathways of these parent ions were not well established. In particular, fragmentation involving a rearrangement (RR) process may be influencing the simulated distribution curves. In a previous study, we suggested that such RR actually occurred under electrospray ionization/mass spectrometry (ESI/MS) and fast atom bombardment/mass spectrometry (FAB/MS) experiments. Here, we present a systematic study of different substituted benzylpyridinium ions. Theoretical calculations showed that RR fragmentation leading to substituted tropylium ions could occur under 'soft ionization' conditions, such as ESI or FAB. Experimental results obtained under gas-phase reactivity conditions showed that some substituted benzylpiridinium compounds actually undergo RR fragmentations under ESI/MS conditions. Mass-analyzed kinetic experiments were also carried out to gain information on the reaction pathways that actually occur, and these experimental results are in agreement with the reaction pathways theoretically proposed.

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Loss of benzene from methylphenylsilane and dimethylphenylsilane molecular cations

Cited by 7 publications

References 22 publications

Fragmentation of methylphenylsilane and trimethylphenylsilane: A combined theoretical and experimental study

Fragmentation of methylphenylsilane and trimethylphenylsilane: A combined theoretical and experimental study

Electron Ionization of Dimethylphenylsilane – Appearance Energies of Selected Ionic Fragments

Investigations of the fragmentation pathways of benzylpyridinium ions under ESI/MS conditions

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