Synthesis and structure of bis(para-methoxyphenyl)selenoxide and its monohydrate. theoretical considerations of the hydration of diorganoselenium oxides
Data(s) |
01/07/2005
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Resumo |
The title compound was prepared by base hydrolysis of (<i>p</i>-MeOC<sub>6</sub>H<sub>4</sub>)<sub>2</sub>SeCl<sub>2</sub> in water and isolated as the crystalline monohydrate, (<i>p</i>-MeOC<sub>6</sub>H<sub>4</sub>)<sub>2</sub>SeO·H<sub>2</sub>O, in which the water molecule is associated via hydrogen-bonding. Water-free (<i>p</i>-MeOC<sub>6</sub>H<sub>4</sub>)<sub>2</sub>SeO 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 R<sub>2</sub>SeO·H<sub>2</sub>O (R = H, Me, Ph) are by 2.79, 3.36 and 11.10 kcal mol<sup>-1</sup> more stable than the corresponding elusive diorganoselenium dihydroxides R<sub>2</sub>Se(OH)<sub>2</sub>. The hydrogen bond energies of R<sub>2</sub>SeO·H<sub>2</sub>O (R = H, Me, Ph) are 5.98, 7.18 and 5.89 kcal mol<sup>-1</sup>.<br /> |
Identificador | |
Idioma(s) |
eng |
Publicador |
Wiley - VCH Verlag GmbH & Co. KGaA |
Relação |
http://dro.deakin.edu.au/eserv/DU:30003425/duthie-synthesisand-2005.pdf http://dx.doi.org/10.1002/zaac.200500167 |
Direitos |
2005, Wiley - VCH Verlag |
Palavras-Chave | #selenium #organometallic #hydrogen bonds #density functional calculations |
Tipo |
Journal Article |