Investigation of the charge state of heteroatoms in organic compounds of third-row elements by x-ray fluorescence spectroscopy 10. Correlations between values of the shifts of the kα lines of sulfur, phosphorus, and chlorine and the values of the effective charges of these atoms determined from semiempirical quantum-chemical calculations

G. N. Dolenko, A. L. Litvin, V. P. Elin, O. Kh Poleshchuk

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    Abstract

    A set of correlation equations which relate the experimental values of the shifts of the E K α lines (E=S, P, Cl) for various classes of E-containing compounds to the values of the effective charges of the atoms of E determined from quantum-chemical calculations by the CNDO/S, CNDO/2, INDO, MINDO/3, and MNDO methods in the minimal basis and the CNDO/S method in an expanded basis has been obtained. It has been established that the INDO method in the minimal basis is best for calibrating the values of Δ(E Kα) on the basis of the values of the effective charges of the atoms, while the CNDO/2 method and the INDO in the expanded basis are practically unsuitable for determining the values of the effective charges of S and P atoms.

    Original languageEnglish
    Pages (from-to)345-352
    Number of pages8
    JournalBulletin of the Academy of Sciences of the USSR Division of Chemical Science
    Volume40
    Issue number2
    DOIs
    Publication statusPublished - Feb 1991

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    Chlorine
    Fluorescence spectroscopy
    Organic compounds
    Sulfur
    Phosphorus
    X rays
    Atoms

    ASJC Scopus subject areas

    • Chemistry(all)

    Cite this

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    title = "Investigation of the charge state of heteroatoms in organic compounds of third-row elements by x-ray fluorescence spectroscopy 10. Correlations between values of the shifts of the kα lines of sulfur, phosphorus, and chlorine and the values of the effective charges of these atoms determined from semiempirical quantum-chemical calculations",
    abstract = "A set of correlation equations which relate the experimental values of the shifts of the E K α lines (E=S, P, Cl) for various classes of E-containing compounds to the values of the effective charges of the atoms of E determined from quantum-chemical calculations by the CNDO/S, CNDO/2, INDO, MINDO/3, and MNDO methods in the minimal basis and the CNDO/S method in an expanded basis has been obtained. It has been established that the INDO method in the minimal basis is best for calibrating the values of Δ(E Kα) on the basis of the values of the effective charges of the atoms, while the CNDO/2 method and the INDO in the expanded basis are practically unsuitable for determining the values of the effective charges of S and P atoms.",
    author = "Dolenko, {G. N.} and Litvin, {A. L.} and Elin, {V. P.} and Poleshchuk, {O. Kh}",
    year = "1991",
    month = "2",
    doi = "10.1007/BF00965429",
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    volume = "40",
    pages = "345--352",
    journal = "Russian Chemical Bulletin",
    issn = "0568-5230",
    publisher = "Consultants Bureau",
    number = "2",

    }

    TY - JOUR

    T1 - Investigation of the charge state of heteroatoms in organic compounds of third-row elements by x-ray fluorescence spectroscopy 10. Correlations between values of the shifts of the kα lines of sulfur, phosphorus, and chlorine and the values of the effective charges of these atoms determined from semiempirical quantum-chemical calculations

    AU - Dolenko, G. N.

    AU - Litvin, A. L.

    AU - Elin, V. P.

    AU - Poleshchuk, O. Kh

    PY - 1991/2

    Y1 - 1991/2

    N2 - A set of correlation equations which relate the experimental values of the shifts of the E K α lines (E=S, P, Cl) for various classes of E-containing compounds to the values of the effective charges of the atoms of E determined from quantum-chemical calculations by the CNDO/S, CNDO/2, INDO, MINDO/3, and MNDO methods in the minimal basis and the CNDO/S method in an expanded basis has been obtained. It has been established that the INDO method in the minimal basis is best for calibrating the values of Δ(E Kα) on the basis of the values of the effective charges of the atoms, while the CNDO/2 method and the INDO in the expanded basis are practically unsuitable for determining the values of the effective charges of S and P atoms.

    AB - A set of correlation equations which relate the experimental values of the shifts of the E K α lines (E=S, P, Cl) for various classes of E-containing compounds to the values of the effective charges of the atoms of E determined from quantum-chemical calculations by the CNDO/S, CNDO/2, INDO, MINDO/3, and MNDO methods in the minimal basis and the CNDO/S method in an expanded basis has been obtained. It has been established that the INDO method in the minimal basis is best for calibrating the values of Δ(E Kα) on the basis of the values of the effective charges of the atoms, while the CNDO/2 method and the INDO in the expanded basis are practically unsuitable for determining the values of the effective charges of S and P atoms.

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