Molecular orbital calculations of the rotational barrier in benzeneselenenyl molecules

Abstract

Structural changes, as a function of the torsional angle about the phenyl Se bond, in molecules of the type C 6H 5SeX, where X is H, Br, Cl, have been studied by ab initio calculations using the 3-21G and 3-21G ∗ basis sets. The results are compared with the equilibrium structure available from electron diffraction experiments as well as with previous calculations for the sulfur and oxygen analogs where X = H. The rotational potential energy function and the rotational barriers are also reported.