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Experimentelle und theoretische Untersuchung der angeregten Elektronenzustände einiger substituierter Benzole

1963; Wiley; Volume: 46; Issue: 4 Linguagem: Inglês

10.1002/hlca.19630460425

1522-2675

Heinrich Labhart, G. Wagnière,

Photoreceptor and optogenetics research

Abstract The polarization of the lowest electronic transitions and dipole moments of the corresponding excited states are determined in a series of mono‐ and di‐substituted benzene compounds by measurement of the electric dichroism. The molecules considered are benzaldehyde, nitrosobenzene, nitrobenzene, p ‐dimethylamino‐benzal‐dehyde, p ‐nitroso‐dimethylaniline, p ‐nitro‐dimethylaniline. A discussion of aniline is also included, although the smallness of the dipole moment prohibits measurement of the electric dichroism. The experimental data are compared with semi‐empirical calculations of the P ARISER ‐P ARR ‐P OPLE type. Parameters are adjusted on molecular fragments, Ground state properties are determined using a SCF‐program written by Prof. R. K. NESBET for the IBM 704 computer. Transition moments and energies, dipole moments and charge distributions in the excited states are obtained by diagonalizing the interaction matrix of the nine lowest singly excited configurations. The latter calculations were performed on an IBM 1620.