Volume 66, 1970

Absorption spectra of dimer cations. Part 4.—Theoretical considerations and dimer structure

Abstract

Theoretical calculations of the energy levels of the cation and anion of 2,2′-paracyclophane and the dimer cations of benzene, (C6H6)+2, and naphthalene, (C10H8)+2, have been made : the methods are similar to those used for the closely related excimers; a “perfect sandwich” arrangement (D6h or D2h respectively) was assumed for the dimers. The calculations support the assignment of the long-wavelength band to a charge resonance transition, but the shifts of monomer bands on dimerization cannot be explained unless distortion of the sandwich arrangement takes place. The stable configurations of dimer cations and the apparent instability of dimer anions are discussed.

Article information

Article type
Paper

Trans. Faraday Soc., 1970,66, 2939-2947

Absorption spectra of dimer cations. Part 4.—Theoretical considerations and dimer structure

B. Badger and B. Brocklehurst, Trans. Faraday Soc., 1970, 66, 2939 DOI: 10.1039/TF9706602939

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