Electron Impact Mass Spectra Data Processing for Evaluation of Gas-Phase Reactivity of Cymantrene (Tricarbonyl η<sup>5</sup>-Cyclopentadienylmanganese) Derivatives

Nekrasov, Yu. S.; Sukharev, Yu. N.; Tepfer, E. E.

doi:10.1255/ejms.496

Cited by 5 publications

(2 citation statements)

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“…trum) as an integral parameter of the mass spectrum [3,4]. It has been shown with the example of some classes of organoelement compounds that these indices correlate with the structural or electronic parameters of the compounds being studied [5][6][7][8][9].In this work, we present a study of the relationship between the integral mass spectral and structural parameters using six classes of organometallic compounds as an example. EXPERIMENTAL Mass spectra were obtained using an MS-890 mass spectrometer (Kratos) with a direct sample injection system at 250 ° C and 70 eV.…”

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Determination of Spectrum-Structure Correlations Based on Integral Parameters of Mass Spectra

2005

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A mass spectrum is a set of charged fragments (cations or anions) formed in the ionization of a substance being studied. The substance is not regenerated in mass spectral experiments; that is, in fact, this method is a physical method of investigating the transformations of a compound rather than the compound itself. Therefore, the structure of the substance being studied is determined from its behavior (reactivity) under dissociative ionization. A great body of information concerning the fragmentation of organic compounds under electron impact ionization has been summarized and classified, and empirical rules were established to relate the structure of molecules with their mass spectra. These rules based on the concepts of physical organic chemistry form the basis for the structural analytical application of mass spectrometry.In determining spectrum-structure correlations, the choice of parameters characterizing the mass spectrum and structure of a compound is a crucial problem. For the description of a molecular structure, data retrieval systems commonly use sets of microfragments associated with limited sets of spectral lines. A fingerprint method is also widely used in which the spectrum of the substance being studied is compared with the spectra of known compounds included in the mass spectral database. Another approach is based on generating integral parameters (indices) of the mass spectrum taking into account all the spectral data and comparing them with the structural parameters of the molecules being studied. The molecular mass, the number of atoms in the molecule, and the topological and information indices of molecular graphs are widely used as structural invariants in establishing the structure-property correlations [1,2]. We propose a set of experimental and information indices (the convolution of the mass spectrum into one number) generated taking into account the entire mass spectral data (mass numbers and intensities of all the ion peaks comprising the mass spec- † Deceased. trum) as an integral parameter of the mass spectrum [3,4]. It has been shown with the example of some classes of organoelement compounds that these indices correlate with the structural or electronic parameters of the compounds being studied [5][6][7][8][9].In this work, we present a study of the relationship between the integral mass spectral and structural parameters using six classes of organometallic compounds as an example. EXPERIMENTAL Mass spectra were obtained using an MS-890 mass spectrometer (Kratos) with a direct sample injection system at 250 ° C and 70 eV. The mass spectra of all the studied compounds were brought to a monoisotopic form using the AELITA software [10].Regression analysis was performed using the EXCEL program package. RESULTS AND DISCUSSIONThe following mass spectral and structural parameters were used.1. The weighted average mass of all ions comprising the mass spectrum [4] ,where m i and P i are the mass and occurrence probability for the given ion, respectively ( P i = I i / is calculated as the...

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Determination of Spectrum-Structure Correlations Based on Integral Parameters of Mass Spectra

2005

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Mass Spectrometry and Gas‐Phase Ion Chemistry of Organomanganese Complexes

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Zagorevskii

2011

Patai's Chemistry of Functional Groups

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This review (782 references) represents an exhaustive up‐to‐date survey of literature on mass spectrometry and gas‐phase ion chemistry of organomanganese complexes. Fundamental physico‐chemical characteristics of organomanganese ionic species, as well as the gas‐phase reactions resulting in the dissociation or formation of manganese‐carbon bond(s) are examined. Circa 300 examples of ion/molecule reactions characterizing the reactivity of Mn + , positively or negatively charged manganese clusters, as well as neutrals, cations and anions of various Mn‐containing species (including coordinatively unsaturated ones) are summarized. A variety of studies involving tandem mass spectrometry, neutralization‐reionization mass spectrometry, collision‐induced dissociation, multiple‐photon dissociation, IRMPD spectroscopy and theoretical calculations for organomanganese ion structure characterization are discussed. Additionally, analytical applications of mass spectrometric techniques to the characterization of compounds containing a MnC bond are reviewed. These include a number of relatively simple mononuclear complexes, polynuclear clusters, complexes incorporating organometallic units bridged with organic fragment(s), bifunctional compounds containing organometallic and classical Werner‐type coordination sites, fullerenes or planar polyaromatic hydrocarbons with an organomanganese fragment attached to them, manganospiralenes, manganoscorpionates, supramolecular entities, cymantrene‐peptide bioconjugates, etc.

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Current literature in mass spectrometry

2002

J. Mass Spectrom.

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In order to keep subscribers up‐to‐date with the latest developments in their field, John Wiley & Sons are providing a current awareness service in each issue of the journal. The bibliography contains newly published material in the field of mass spectrometry. Each bibliography is divided into 11 sections: 1 Books, Reviews & Symposia; 2 Instrumental Techniques & Methods; 3 Gas Phase Ion Chemistry; 4 Biology/Biochemistry: Amino Acids, Peptides & Proteins; Carbohydrates; Lipids; Nucleic Acids; 5 Pharmacology/Toxicology; 6 Natural Products; 7 Analysis of Organic Compounds; 8 Analysis of Inorganics/Organometallics; 9 Surface Analysis; 10 Environmental Analysis; 11 Elemental Analysis. Within each section, articles are listed in alphabetical order with respect to author (3 Weeks journals ‐ Search completed at 24th. July 2002)

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Electron Impact Mass Spectra Data Processing for Evaluation of Gas-Phase Reactivity of Cymantrene (Tricarbonyl η⁵-Cyclopentadienylmanganese) Derivatives

Abstract: The experimental and information indices of cymantrene derivatives were calculated from their electron impact mass spectra. Correlations were found between some of the indices and the structural and bonding properties of the molecules.

Cited by 5 publications

References 8 publications

Determination of Spectrum-Structure Correlations Based on Integral Parameters of Mass Spectra

Determination of Spectrum-Structure Correlations Based on Integral Parameters of Mass Spectra

Mass Spectrometry and Gas‐Phase Ion Chemistry of Organomanganese Complexes

Current literature in mass spectrometry

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Electron Impact Mass Spectra Data Processing for Evaluation of Gas-Phase Reactivity of Cymantrene (Tricarbonyl η5-Cyclopentadienylmanganese) Derivatives

Abstract: The experimental and information indices of cymantrene derivatives were calculated from their electron impact mass spectra. Correlations were found between some of the indices and the structural and bonding properties of the molecules.

Cited by 5 publications

References 8 publications

Determination of Spectrum-Structure Correlations Based on Integral Parameters of Mass Spectra

Determination of Spectrum-Structure Correlations Based on Integral Parameters of Mass Spectra

Mass Spectrometry and Gas‐Phase Ion Chemistry of Organomanganese Complexes

Current literature in mass spectrometry

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Product

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Electron Impact Mass Spectra Data Processing for Evaluation of Gas-Phase Reactivity of Cymantrene (Tricarbonyl η⁵-Cyclopentadienylmanganese) Derivatives