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0007394987
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note
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All calculations were carried out using the Gaussian 98 program.
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24
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0032820393
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2[Ar*GaGaAr*] having the Ga-Ga distance as short as triple bonds, see: a) G. H. Robinson, Acc. Chem. Res., 32, 773 (1999).
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S. Dapprich, I. Komáromi, K. S. Byun, K. Morokuma, and M. J. Frisch, J. Mol. Struct. (Theochem), 461/462, 1 (1999). In the two-layer ONIOM (B3LYP/3-21G*:AM1) method, the inner layer (in which the i-Pr groups on Ar* were replaced by H atoms) was calculated at the B3LYP/3-21G* level and the rest was treated as the outer layer with the semi-empirical AM1 method. For the AMI method, see: M. J. S. Dewar and C. Jie, Organometallics, 6, 1486 (1987).
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33845282250
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S. Dapprich, I. Komáromi, K. S. Byun, K. Morokuma, and M. J. Frisch, J. Mol. Struct. (Theochem), 461/462, 1 (1999). In the two-layer ONIOM (B3LYP/3-21G*:AM1) method, the inner layer (in which the i-Pr groups on Ar* were replaced by H atoms) was calculated at the B3LYP/3-21G* level and the rest was treated as the outer layer with the semi-empirical AM1 method. For the AMI method, see: M. J. S. Dewar and C. Jie, Organometallics, 6, 1486 (1987).
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84990137032
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4, see: S. Nagase and M. Nakano, Angew. Chem., Int. Ed. Engl., 27, 1081 (1988).
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