On the charge-transfer electronic configurations of excited 1,1′-dinaphthylamine

Autor: I. Deperasińska, J. Dresner
Rok vydání: 1998
Předmět:
Zdroj: Journal of Molecular Structure: THEOCHEM. 422:205-212
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(97)00096-1
Popis: In this work, the detailed calculations (including AM1 optimization with configuration interaction) of the ground and excited state conformations of the 1,1′-dinaphtylamine molecule have been combined with the classically treated solvation process. It was discovered that the solvent-assisted relaxation process of the excited molecule involves changes in molecular conformations and this results in the formation of twisted 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.
Databáze: OpenAIRE