Hindered Rotation in Biphenyl According to a Selfconsistent Steric Analysis

Abstract

Abstract A selfconsistent steric conformation analysis is applied to the ground state, first excited state and the ionic state of biphenyl in terms of the internal rotation angle. The calculated barrier of rotation through Θ = o° is equal to 3.1 kcal/mole. In the case of the isolated anion the twisting angle equal to 26° was obtained. In the case of solutions the angle is 15 - 19°, the value following from an analysis of the EPR data published by Möbius. The electronic absorption spectrum is discussed in terms of the SCF CI method. The results are compared with other recent calculations.