Authors: Pye, C C.; Gunasekara, C M.; Rudolph, W W.

Source: Canadian Journal of Chemistry, Volume 85, Number 11, November 2007 , pp. 945-950(6)

Publisher: NRC Research Press

Abstract:

A series of geometry, frequency, and energy calculations of aquabismuth(III) complexes were carried out at up to the MP2/CEP-121G* level. A thorough examination of all species up to and including enneacoordinate species was carried out. The structures of the complexes are compared with experimental data where available. Deviations from the most highly symmetric structures are consistent with the inert-pair effect. In addition, protonated bismuth-oxo clusters of the stoichiometry Bi₆O_8-n(OH)_n⁽²⁺ⁿ⁾⁺, n = 0-4 are examined. The Raman spectrum of bismuth perchlorate with added perchloric and hydrochloric acid is measured.Key words: bismuth, aqua complexes, ab initio, Raman spectra.

Opérant au niveau MP2/CEP-121G*, on a effectué une série de calculs de géométrie, de fréquence et d'énergie de complexes du aqua(bismuth(III)). On a effectué un examen critique de toutes les espèces, y compris celles qui comportent une enneacoordination et on a comparé les structures des complexes avec les données expérimentales disponibles. Les déviations par rapport aux structures les plus symétriques pourraient correspondre avec l'effet de la paire inerte. On a étudié de plus, les agrégats oxo du bismuth de stoechiométrie Bi₆O_8-n(OH)_n⁽²⁺ⁿ⁾⁺ dans lesquels n = 0-4. On a mesuré le spectre Raman du perchlorate de bismuth additionné d'acide perchlorique et d'acide chlorhydrique.Mots-clés : bismuth, aqua, complexes, ab initio, spectre Raman.[Traduit par la Rédaction]

Document Type: Research article

Publication date: 2007-11-01

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