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84891326162
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b) this is also consistent with our observations that the methanol hydrolysis of 3 under strictly anaerobic conditions (sealed evacuated tube) does not produce the black paramagnetic compound 5 but an extremely air-sensitive orange product instead.
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84891302885
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Conventionally, when the highest occupied molecular orbital (HOMO) of a molecule is filled with just one electron it is referred to as SOMO (singly occupied molecular orbital). However, in order to facilitate the comparison of 7 with other π-donors of the TTF family we still refer to it as HOMO.
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85050430112
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Since overlap is explicitly included in extended Hückel calculations, these interaction energies should not be confused with the conventional transfer integrals. Although the two quantities are obviously related and have the same physical meaning, the absolute values of the interaction energies are somewhat larger than those of the transfer integrals
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Crystallographic data (excluding structure factors) for the structures reported in this paper have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication no. CCDC-1220-22. Copies of the data can be obtained free of charge on application to the Director, CCDC, 12 Union Road, Cambridge CB21EZ, UK (fax: int. code + (1223) 336-033; e-mail: teched@chemcrys.cam.ac.uk).
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