Ab initio calculations of chloride complexes of Au, Hg, Tl, Pb, and Bi in anomalous oxidation states (2S1/2 electron state)

Borisov, Y.A.; Aleksandrov, A.I.

Авторы: Borisov Yu A., Aleksandrov A.I.
Журнал: Russian Chemical Bulletin
Том: 48
Номер: 6
Год издания: 1999
Издательство: Springer Nature
Местоположение издательства: Switzerland
Первая страница: 1037
Последняя страница: 1043
DOI: 10.1007/bf02495997
Аннотация: Ab initio calculations of chloride complexes of Au, Hg, TI, Pb, and Bi in anomalousoxidation states (2Si/2 electron state) were carried out by the Becke--Lee--Yang--Parrdensity ftmctional method using the Dunning--Hay LanL2DZ basis set. Optimum geometricparameters and electronic characteristics of MCIn(H20)m q (n = l--4 and m = 0, 4, 5)complexes were determined. In each of the considered series the spin population on thecentral metal atom decreases as its atomic number increases. The energy of transition of theunpaired electron to the lowest unoccupied MO decreases in the same order. The unpairedelectron occupies an orbital that is mostly a linear combination of the s-orbital of the metalatom and the p-orbital of the CI atom (the antibonding o-orbital of the M--CI bond).Distinctions in the changes in spectral properties of aquaeomplexes and chloride complexesin isoeleetronic series, observed as the degree of oxidation of the metal atom increases, wereexplained. The results of calculations are in agreement with the experimental data obtainedby ESR and optical spectroscopy
Добавил в систему: Александров Алексей Иванович

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Ab initio calculations of chloride complexes of Au, Hg, Tl, Pb, and Bi in anomalous oxidation states (2S1/2 electron state)статья

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