Издательство СО РАН

Издательство СО РАН

Адрес Издательства СО РАН: Россия, 630090, а/я 187
Новосибирск, Морской пр., 2

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Яндекс.Метрика

Поиск по журналу

Журнал структурной химии

2015 год, номер 8

COMPARATIVE STUDY OF THE LANTHANIDE (Ln) AND ACTINIDE (An) TRIFLATE COMPLEXES M(OTf)n

M. Lemmouchi1, D. Hannachi1,2, N. Ouddai1
1Universite El-Hadj Lakhdar, Batna, Algeria
ouddai_nadia@yahoo.fr
2University Farhat Abbasse, Setif, Algeria
Ключевые слова: triflate, lanthanide, actinide, coordination, intramolecular rearrangement
Страницы: 1557-1565

Аннотация

Theoretical studies on the lanthanide and actinide triflate complexes M(OTf) n where M = La, Ce, Gd, Yb, Lu, Th, U, Np, Pu, Am, Cm, Bk, and No; n = 3 and 4, are carried out using functional density theory (DFT). The study of An(OTf)3 complexes showed that the three OTf groups are bidentate, generating a trigonal prism (TP). Two limiting structures of TP are observed; the most distorted is the thorium triflate Th(OTf)3 and the ideal one is U(OTf)3. The highest population contribution of 5 d orbital compared to 5 f orbital in Th-O bond of Th(OTf)3 explains the distortion. The intramolecular rearrangement of the OTf ligands in Ln(OTf)3 generates two conformers. In Yb(OTf)3, the pseudo-eclipsed and the staggered conformations are stable and can be isolated.

DOI: 10.15372/JSC20150806
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