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The organometallic compounds Cp 2 Pd 2 (BO) 2 and Cp 2 Pd 2 (BF) 2 have been investigated by the MPW1PW91 and BP86 density functional methods. The potential energy surface of Cp 2 Pd 2 (BO) 2 is found to be relatively complicated with 11 structures within 20kcal/mol (MPW1PW91) or 26kcal/mol (BP86) of the global minimum. This cornucopia...
Density functional theory predicts the chemistry of the binuclear cyclopentadienylrhodium boronyls Cp 2 Rh 2 (BO) n (n=4, 3, 2) derivatives to be considerably more complicated than that of the related cyclopentadienylrhodium carbonyls Cp 2 Rh 2 (CO) n owing to the greater variety of BO coordination modes in energetically competitive structures. In this...
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