### 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 language | English |
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Pages (from-to) | 345-352 |

Number of pages | 8 |

Journal | Bulletin of the Academy of Sciences of the USSR Division of Chemical Science |

Volume | 40 |

Issue number | 2 |

DOIs | |

Publication status | Published - Feb 1991 |

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### ASJC Scopus subject areas

- Chemistry(all)

### Cite this

*Bulletin of the Academy of Sciences of the USSR Division of Chemical Science*,

*40*(2), 345-352. https://doi.org/10.1007/BF00965429

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

Research output: Contribution to journal › Article

*Bulletin of the Academy of Sciences of the USSR Division of Chemical Science*, vol. 40, no. 2, pp. 345-352. https://doi.org/10.1007/BF00965429

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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.

UR - http://www.scopus.com/inward/record.url?scp=34249922794&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34249922794&partnerID=8YFLogxK

U2 - 10.1007/BF00965429

DO - 10.1007/BF00965429

M3 - Article

VL - 40

SP - 345

EP - 352

JO - Russian Chemical Bulletin

JF - Russian Chemical Bulletin

SN - 0568-5230

IS - 2

ER -