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2Si(2-Me-4,5-benzindenyl)2; EBI = 1,2-ethylenebiB(indenyl); Ind = indenyl; Cent = centroid; X = generic bridge; XBI = generic onso-bis-indenyl.
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For RFF dynamics calculations on all zirconocenes containing a chelated bis-amide ligand, an explicit constraint term for the N-Zr-N angle was incorporated into the RFF parameter file. This term constrained the N-Zr-N angle to 88° with a force constant of 1000. The same constraint was used for all chelated bis-amide complexes. Addition of this constraint term provided an improved starting structure for all DFT optimizations. This constraint was not applied to zirconocenes containing monodentate amide ligands since RFF was able to accurately reproduce the N-Zr-N angle in these cases. This constraint was not applied to the subsequent DFT calculations.
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Strain, M.C.15
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Komaromi, I.40
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Fox, D.J.43
Keith, T.44
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Head-Gordon, M.55
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more..
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10044254205
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note
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The frequency analysis required to obtain these values requires that the structure be at a stationary point for the specified level of theory. Thus, a geometry optimization at LANL2DZ would be necessary to obtain these values.
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27
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0347648221
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