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 |
|---|---|
| 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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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.
In: Bulletin of the Academy of Sciences of the USSR Division of Chemical Science, Vol. 40, No. 2, 02.1991, p. 345-352.Research output: Contribution to journal › Article
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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
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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 -