Electron structure and reactivity of organofluorine compounds. 3. Mndo and ami calculations of the ground state of perfluoroalkyl chlorides, bromides, and iodides

Abstract

The semiempirical quantum chemical MNDO and AMI methods were used to determine the equilibrium geometries and electron properties of molecules of perfluoroalkyl halides (RFX): CF3X, CF3CF2X, (CF3)2CFX, (CF3)3CX for X=Cl, Br, and I. It was determined that the effective charge on the Cl atom in RFCl is negative, positive on the I atom in RFI, and depends on RF for the Br atom in RFBr. The CF3 group can act as either an electron acceptor or donor in various perfluoroalkyl halides. The strongest Cα−I bond in the perfluoroalkyl halides occurs with a tertiary RF group.