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Polarity, Polarizability and Molecular Structure of Autocomplexes on the Basic of 1,4-Naphthoquinone

Prezhdo V.

Polish Journal of Chemistry

2001

Vol. 75, nr 10

1521-1531

Experimental and theoretical investigation of molecular dipole moments and molar Kerr constants of 1,4-naphthoquinone based autocomplexes has been carried out. The results indicate the presence of intramolecular charge transfer of the n-_* type. A correlation of the experimental values of molar Kerr constants with the _0-constants of substituents to the arylamine fragment of the autocomplexes has been established. Substituents to the electron donor fragment of the autocomplexes systematically affect the angle between the donor and acceptor fragments. Ab initio quantum-chemical calculations support the n-_*-charge transfer structure and show notable changes in the charge on the nitrogen atom of the donor fragment due to complex formation.