Abstract
The geometry and electronic structure of monocyclic oxocarbon dianions [C n O n ] −2 are studied on the basis of MINDO/2 wave functions. The optimized CC and CO bond lengths are in very good agreement with available X-ray crystallographic data. The calculations allow an encouraging interpretation of the differences observed between the vibrational spectra of squarate and croconate dianions. The theoretical ultraviolet spectrum (CNDO-CI method) reproduces quantitatively the experimental position and intensity of the first absorption band.
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