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    STUDIA CHEMIA - Issue no. 1-2 / 2002  
         
  Article:   ELECTRONIC STRUCTURE OF HYPERVALENT ORGANOARSENIC BROMO DERIVATIVES. AN AB INITIO RHF AND DFT-B3LYP INVESTIGATION OF H5-XASBRX SYSTEMS.

Authors:  LUMINIŢA SILAGHI-DUMITRESCU, IOAN SILAGHI-DUMITRESCU. 		 
       
         
  Abstract:  B3LYP/LACVP* and HF/LACVP* molecular orbital calculations predict trigonal bipyramidal structure for all H5-xAsBrx (x = 0-5) species and square pyramidal structures for the transition states during the Berry pseudorotation processes. In case of HAsBr4 and H2AsBr3 the B3LYP calculations predict lower energies for the isomers with one and respectively two hydrogen atoms in axial positions, in variance with the electronegativity and apicophilicity rules. The homoleptic AsH5 and AsBr5 are unstable relative to reductive elimination of H2 or Br2; H4AsBr decomposes to AsH3 and HBr while elimination of Br2 from H2AsBr3 and H3AsBr2 is endothermic.  
         
     
         
         
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