Electron diffraction,x-ray diffraction,and CNDO/2 analysis of the conformations,molecular geometry,and internal rotation potentials of aryldichloro- and aryldibromoarsines

A structural study was carried out on o-ClC₆H₄AsCl₂ (I), o-BrC₆H₄AsBr₂ (II), C₆H₅AsBr₂ (III), and p-BrC₆H₄AsBr₂ (IV). The normal mode frequencies and shapes were calculated and gas-phase electron diffraction was used to establish the geometric parameters of III and IV. The structure of IV was determined by x-ray diffraction structural analysis. The experimental results for I–IV (I and II were studied in previous work) were interpreted on the basis of CNDO/2 calculations for I–III.A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan Branch, Academy of Sciences of the USSR. Translated from Zhurnal Strukturnoi Khimii, Vol. 30, No. 5, pp. 61–69, September–October, 1989.