Electronic and geometrical structures of dialuminoxane, diboroxane, and their sulfur analogues: Ab initio study of H2X-Y-XH2 (X = Al, B; Y = O, S) compounds

Chemistry - A European Journal

Volumn 3, Issue 11, 1997, Pages 1860-1865

  Boiteau, Laurent ^a   Demachy, Isabelle ^a   Volatron, François ^a  

^a UNIVERSITÉ PARIS SACLAY   (France)

Author keywords

Ab initio calculations; Aluminum; Boron; pi interactions; Sulfur

Indexed keywords

EID: 0030730552     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.19970031119     Document Type: Article

References (18)

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7. -1 above our absolute minimum and corresponding to a larger angle at sulfur (Al-S-Al = 111.7°), whereas the rotation of the aluminum coordination planes is almost zero (Tw = 0.6°).
8. See, for instance, M. A. Petrie, M. M. Olmstead, P. P. Power, J. Am. Chem. Soc. 1991, 113, 8704. R. J. Wehmschulte, K. Ruhlandt-Senge, P. P. Power, Inorg. Chem. 1995, 34, 2593.
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18. The geometrical consequences of conjugation and the relationship between conjugation and rotational barrier in these compounds need to be carefully analyzed and will be presented elsewhere: I. Demachy, F. Volatron, unpublished results