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Synthesis and structure of bis(para-methoxyphenyl)selenoxide and its monohydrate. theoretical considerations of the hydration of diorganoselenium oxides

journal contribution
posted on 2005-07-01, 00:00 authored by J Beckmann, Andrew DuthieAndrew Duthie
The title compound was prepared by base hydrolysis of (p-MeOC6H4)2SeCl2 in water and isolated as the crystalline monohydrate, (p-MeOC6H4)2SeO·H2O, in which the water molecule is associated via hydrogen-bonding. Water-free (p-MeOC6H4)2SeO was obtained crystalline after drying and recrystallisation from toluene. Both crystal phases were investigated by single crystal X-ray diffraction. Preliminary DFT calculations at the B3LYP/LANL2DZdp level of theory suggest that the hydrogen bonded complexes R2SeO·H2O (R = H, Me, Ph) are by 2.79, 3.36 and 11.10 kcal mol-1 more stable than the corresponding elusive diorganoselenium dihydroxides R2Se(OH)2. The hydrogen bond energies of R2SeO·H2O (R = H, Me, Ph) are 5.98, 7.18 and 5.89 kcal mol-1.

History

Journal

Zeitschrift für anorganische und allgemeine Chemie

Volume

631

Issue

10

Pagination

1849 - 1855

Publisher

Wiley - VCH Verlag GmbH & Co. KGaA

Location

Weinheim, Germany

ISSN

0044-2313

eISSN

1521-3749

Language

eng

Publication classification

C1 Refereed article in a scholarly journal

Copyright notice

2005, Wiley - VCH Verlag