Abstract
Directly determined localized approximate molecular Orbitals are used in excitation energy and optical rotatory strength calculations within the CNDO/2 scheme. Using strictly localized bond orbitals one obtains qualitatively good excitation energies, but quantitative agreement can be found only by considering delocalization effects, which have been proved to be crucial in determining the optical rotatory strength. The delocalization interactions are classified as through space and through bond ones and even the latter is found to have significant contributions. The chiroptical properties of the lowest lying transitions in the twisted glyoxal molecule are analysed in terms of localized molecular orbital contributions.
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Ángyán, J., Surján, P.R. Bond orbital approach for optical rotatory strength calculations. Theoret. Chim. Acta 63, 43–54 (1983). https://doi.org/10.1007/BF00549154
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DOI: https://doi.org/10.1007/BF00549154