ON THE CHARGE-TRANSFER ELECTRONIC CONFIGURATIONS OF EXCITED 1,1'-DINAPHTHYLAMINE

In this work, the detailed calculations (including AM1 optimization wi th configuration interaction) of the ground and excited state conforma tions of the 1,1'-dinaphtylamine molecule have been combined with the classically treated solvation process. It was discovered that the solv ent-assisted relaxation process of the excited molecule involves chang es in molecular conformations and this results in the formation of twi sted conformers with moderate dipole moment in the excited state. The additional result of such conformational changes is a large repulsion geometry in the corresponding Franck-Condon ground state. Summation of these two effects leads to a very good agreement between the results of calculations and the experimental data. (C) 1998 Elsevier Science B .V.