Protonated silanoic acid HSi(OH)<sub>2</sub><sup>+</sup> and its neutral counterpart: a tandem mass spectrometric and CBS‐QB3 computational study

Rapole, Srikanth; Bhanuprakash, K.; Srinivas, R.; Wong, C.; Terlouw, Johan K.

doi:10.1002/jms.583

Cited by 4 publications

(3 citation statements)

References 29 publications

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“…The G2 theory diagram, identical to that of Cheung and Li [6] is reproduced in Figure 1. It fulfils the object of reproducing the appropriate experimental heats of formation [28] within 10 kJmol Ϫ1 , and the relative energies are also very close to those of a recent CBS-QB3 study [5]. One may note that the MP2/6-31G(d) energies also included in this diagram are in good agreement with the benchmark G2 values.…”

Section: Potential Energy Surfacessupporting

confidence: 77%

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Decomposition of protonated formic acid: One transition state—Two product channels

Sekiguchi

Bakken

Uggerud

2004

J. Am. Soc. Mass Spectrom.

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The unimolecular chemistry of protonated formic acid, [HCOOH]H ϩ , has been investigated by analyzing the fragmentation of metastable ions (MI) during flight in a sector mass spectrometer, and by proton transfer to formic acid in a Fourier-transform ion cyclotron resonance (FT-ICR) mass spectrometer. High level ab initio calculations have been used to model the relevant parts of the potential energy surface (PES). In addition, ab initio direct dynamics calculations have been conducted, tracing out 60 different reaction trajectories. The only stable isomer in the mass spectrometric experiments is HC(OH) 2 ϩ , which is the precursor to both observed ionic products, HCO ϩ and H 3 O ϩ , via the same saddle point of the potential energy surface. The detailed motion of the dissociating molecule during passage of the post-transition state region of the PES therefore determines which product ion is formed. After passing the TS a transient HC(O)OH 2 ϩ molecule is first formed. High total energy increases the probability that the nascent water molecule will have sufficient speed to escape the HCO ϩ moiety. Otherwise, typically at low energies, the two units recombine, upon which intra-complex proton transfer is very likely. Eventually, this will give the more stable H 3 O ϩ . (J Am Soc Mass Spectrom 2004, 15, 982-988)

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Section: Potential Energy Surfacessupporting

confidence: 77%

“…In this case, the ratio k 3 /k 2 ϭ 4.7. Proton donor CH 5 ϩ at a HCOOH pressure of p ϭ 8.1 ϫ 10 Ϫ9 mbar. Figure A2.…”

Section: Appendixmentioning

confidence: 99%

Decomposition of protonated formic acid: One transition state—Two product channels

Sekiguchi

Bakken

Uggerud

2004

J. Am. Soc. Mass Spectrom.

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“…58,59 Later, they extensively used the neutralization/re-ionization mass spectrometry (NRMS) technique to characterize various ionic and neutral species in the gas phase. [60][61][62][63][64][65][66][67][68][69][70][71][72][73][74][75][76] In recent years, Srinivas and colleagues have been working on the application of ESI-tandem mass spectrometry (MS/ MS) to tert-butyloxycarbonyl (BOC)-protected peptides (two to eight amino acids) derived from non-natural amino acids such as sugar-substituted b-, g-(or) d-amino acids including hybrid peptides. [77][78][79][80][81][82][83][84][85][86][87][88][89][90][91][92] They have characterized these new peptides by fragmentation of protonated/sodiated species (sequencing) produced under positive (or) negative ESI and matrix-assited laser desorption/ionization (MALDI).…”

Section: Introductionmentioning

confidence: 99%

Mass Spectrometry in India

Vairamani

Prabhakar

2012

Eur J Mass Spectrom (Chichester)

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All rights reserved EUROPEAN JOURNAL OF MASS SPECTROMETRY This review highlights the research in mass spectrometry carried out all over India, with a focus on the last two decades. There has been a phenomenal increase in the use of mass spectrometers in India during the last decade following the introduction, at the beginning of the 21st century, of rugged electrospray ionization sources for the commercially available instruments, with applications such as pharmacokinetics and bio-equivalence drug studies, pesticide residue analysis and proteomics. There have been more papers published in these areas than could be fully covered in this article. This review covers mostly research in mass spectrometry carried out continuously in institutions where advanced facilities for mass spectrometry are functional. Researchers in India, with some notable exceptions, have always used and still use commercial mass spectrometers in their various areas of research, rather than develop their unique instruments. The review is divided into three parts: organic, elemental (or atomic) and biological mass spectrometry. Organic mass spectrometry Organic and bio-organic chemistry Research in organic mass spectrometry in the early years was mainly focused on the study of mass spectral fragmentation of different classes of new compounds,and was initiated in the 1960s by the late Das and his colleagues from the National Chemical Laboratory (NCL), Pune. The first double-focusing mass spectrometer (CEC-110 B) was installed at NCL for high-resolution mass measurements. The compounds studied by Das and his colleagues included aromatic amides, Benzophenanthridine derivatives, norses

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Formation of C6HnSi+ (n = 5–8) from phenylsilane: an experimental and theoretical study

Choe

2004

International Journal of Mass Spectrometry

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Protonated silanoic acid HSi(OH)₂⁺ and its neutral counterpart: a tandem mass spectrometric and CBS‐QB3 computational study

Cited by 4 publications

References 29 publications

Decomposition of protonated formic acid: One transition state—Two product channels

Decomposition of protonated formic acid: One transition state—Two product channels

Mass Spectrometry in India

Formation of C6HnSi+ (n = 5–8) from phenylsilane: an experimental and theoretical study

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Protonated silanoic acid HSi(OH)2+ and its neutral counterpart: a tandem mass spectrometric and CBS‐QB3 computational study

Cited by 4 publications

References 29 publications

Decomposition of protonated formic acid: One transition state—Two product channels

Decomposition of protonated formic acid: One transition state—Two product channels

Mass Spectrometry in India

Formation of C6HnSi+ (n = 5–8) from phenylsilane: an experimental and theoretical study

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Protonated silanoic acid HSi(OH)₂⁺ and its neutral counterpart: a tandem mass spectrometric and CBS‐QB3 computational study