AB-INITIO STUDY OF THE GROUND AND FIRST EXCITED SINGLET-STATES OF ANILINE

The structures of aniline in the ground (S-0) and first excited single t (S-1) states were calculated using ab initio quantum chemical method s. The calculated geometrical parameters, dipole moment and the barrie rs to inversion and rotation of the amino group were compared with the available experimental data. Changes due to excitation from S-0 to S- 1 are discussed. In addition, the change in the ring structure from S- 0 to S-1 is compared with that of benzene and phenol. (C) 1997 Elsevie r Science B.V.