X-ray fluorescent spectroscopy study of the charge state of heteroatoms in organic compounds of third row elements. 6. Realationship between SKα shifts and magnitudes of charges on the sulfur atoms, determined from quantum chemical calculations

G. N. Dolenko, O. Kh Poleshchuk, G. V. Ratovskii, D. D. Chuvashev, A. L. Litvin

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    Abstract

    The dependences of the shifts of the SKα-line on the magnitude of the effective charge on the sulfur atom, found by the electronegativity equalization method, agree well with those in which the charges on the sulfur atoms are calculated by ab initio and CNDO/S quantum chemical methods. The dependences of the shifts of the SKα-line (E=S, P, Cl, Si) on the magnitudes of the effective charge on the E atoms, found by equalization of the electronegativities, can be successfully used to determine the magnitudes of the charge on the E atoms on the same charge magnitude scale.

    Original languageEnglish
    Pages (from-to)2309-2310
    Number of pages2
    JournalBulletin of the Academy of Sciences of the USSR Division of Chemical Science
    Volume38
    Issue number11
    DOIs
    Publication statusPublished - Nov 1989

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    Organic compounds
    Sulfur
    Spectroscopy
    X rays
    Atoms
    Electronegativity
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    ASJC Scopus subject areas

    • Chemistry(all)

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    title = "X-ray fluorescent spectroscopy study of the charge state of heteroatoms in organic compounds of third row elements. 6. Realationship between SKα shifts and magnitudes of charges on the sulfur atoms, determined from quantum chemical calculations",
    abstract = "The dependences of the shifts of the SKα-line on the magnitude of the effective charge on the sulfur atom, found by the electronegativity equalization method, agree well with those in which the charges on the sulfur atoms are calculated by ab initio and CNDO/S quantum chemical methods. The dependences of the shifts of the SKα-line (E=S, P, Cl, Si) on the magnitudes of the effective charge on the E atoms, found by equalization of the electronegativities, can be successfully used to determine the magnitudes of the charge on the E atoms on the same charge magnitude scale.",
    author = "Dolenko, {G. N.} and Poleshchuk, {O. Kh} and Ratovskii, {G. V.} and Chuvashev, {D. D.} and Litvin, {A. L.}",
    year = "1989",
    month = "11",
    doi = "10.1007/BF01168075",
    language = "English",
    volume = "38",
    pages = "2309--2310",
    journal = "Russian Chemical Bulletin",
    issn = "0568-5230",
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    TY - JOUR

    T1 - X-ray fluorescent spectroscopy study of the charge state of heteroatoms in organic compounds of third row elements. 6. Realationship between SKα shifts and magnitudes of charges on the sulfur atoms, determined from quantum chemical calculations

    AU - Dolenko, G. N.

    AU - Poleshchuk, O. Kh

    AU - Ratovskii, G. V.

    AU - Chuvashev, D. D.

    AU - Litvin, A. L.

    PY - 1989/11

    Y1 - 1989/11

    N2 - The dependences of the shifts of the SKα-line on the magnitude of the effective charge on the sulfur atom, found by the electronegativity equalization method, agree well with those in which the charges on the sulfur atoms are calculated by ab initio and CNDO/S quantum chemical methods. The dependences of the shifts of the SKα-line (E=S, P, Cl, Si) on the magnitudes of the effective charge on the E atoms, found by equalization of the electronegativities, can be successfully used to determine the magnitudes of the charge on the E atoms on the same charge magnitude scale.

    AB - The dependences of the shifts of the SKα-line on the magnitude of the effective charge on the sulfur atom, found by the electronegativity equalization method, agree well with those in which the charges on the sulfur atoms are calculated by ab initio and CNDO/S quantum chemical methods. The dependences of the shifts of the SKα-line (E=S, P, Cl, Si) on the magnitudes of the effective charge on the E atoms, found by equalization of the electronegativities, can be successfully used to determine the magnitudes of the charge on the E atoms on the same charge magnitude scale.

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