Ab initio Calculations of Interaction Between the Hydrated Fe2+ Ion and Molecular Ozone | Sciact - CRIS-system of Boreskov Institute of Catalysis

Ab initio Calculations of Interaction Between the Hydrated Fe2+ Ion and Molecular Ozone Full article

Journal

Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779

Output data

Year: 1994, Volume: 35, Number: 2, Pages: 176-181 Pages count : 6 DOI: 10.1007/BF02578305

Tags

Ozone; Ligand Field; Ozone Molecule; Molecular Ozone; Calculated Potential Energy

Authors

Zakharov I.I. ¹ , Kolbasina O.I. ² , Semenyuk T.N. ² , Yudanov I.V. ¹ , Tyupalo N.F. ² , Zhidomirov G.M. ¹

Affiliations

1	Institute of Catalysis, Siberian Branch, Russian Academy of Sciences
2	Ruberzhansk Branch of Dnepropetrovsk Chemical-Technological Institute

The ab initio LCAO-MO-SCF method with the STO-3G basis set is employed to calculate the electronic structure of different hydrated Fe2+ complexes. The general scheme of the interaction of ozone with Fe2+ (aq) is considered, whose first stage involves formation of an intermediate of the type of the ferryl ion FeO2+

Zakharov I.I. , Kolbasina O.I. , Semenyuk T.N. , Yudanov I.V. , Tyupalo N.F. , Zhidomirov G.M.
Ab initio Calculations of Interaction Between the Hydrated Fe2+ Ion and Molecular Ozone
Journal of Structural Chemistry. 1994. V.35. N2. P.176-181. DOI: 10.1007/BF02578305 WOS Scopus РИНЦ OpenAlex

Захаров И.И. , Колбасина О.И. , Семенюк Т.Н. , Юданов И.В. , Тюпало Н.Ф. , Жидомиров Г.М.
Неэмпирические расчеты взаимодействия аквакомплекса Fe2+ с молекулярным озоном
Журнал структурной химии. 1994. Т.35. №2. С.32-39. РИНЦ ANCAN

Submitted:	May 25, 1993
Published print:	Mar 1, 1994

Web of science:	WOS:A1994PR42800005
Scopus:	2-s2.0-51649144466
Elibrary:	29860268
OpenAlex:	W1973092077

DB	Citing
OpenAlex	1