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A double Si-H bonding interaction was reported in some Ru dihydride silyl complexes; see refs 20e and 20j, and footnote 30 of ref 20n. Two Si-H interactions are reported in some polyhydride silyl complexes of Ru, which are called SISHA interactions, in which two Si - -H distances are not equivalent; see ref 30d.
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1 of 0.1243, because the recrystallization of R1 using various solvents always gave thin scales. The analysis however was sufficient for assigning atom connectivity and the structural characteristics of R1. For details of the X-ray analysis of R1, see the Supporting Information
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1 of 0.1243, because the recrystallization of R1 using various solvents always gave thin scales. The analysis however was sufficient for assigning atom connectivity and the structural characteristics of R1. For details of the X-ray analysis of R1, see the Supporting Information.
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84962364983
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Based on a search of the Cambridge Structural Database, CSD
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Based on a search of the Cambridge Structural Database, CSD (2007).
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3 (5), by the DFT/BS-I method
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The DFT/BS-III-calculated potential energy and free energy changes in the gas phase are presented before and after the slash, respectively. The DFT/BS-II-, MP4(SDTQ)/BS-II-, and CCSD(T)/BS-II-calculated potential energy changes in the gas phase are presented in brackets in this order.
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159
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84962405751
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The DFT/BS-III-calculated potential energy change in the gas phase is presented without brackets, and the DFT/BS-II-, MP4(SDTQ)/BS-II-, and CCSD(T)/BS-II-calculated potential energy changes in the gas phase are presented in brackets in this order
-
The DFT/BS-III-calculated potential energy change in the gas phase is presented without brackets, and the DFT/BS-II-, MP4(SDTQ)/BS-II-, and CCSD(T)/BS-II-calculated potential energy changes in the gas phase are presented in brackets in this order.
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The DFT/BS-III-calculated potential energy in the gas phase and free energy changes are presented before and after the slash, respectively. The DFT/BS-III-calculated potential energy change with the solvation effect is presented in parentheses. Because not this transition state but the other one directly relates to the H1-H2 position change, we did not perform MP4(SDTQ) and CCSD(T) calculations here.
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161
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84962405753
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note
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1a-1b is somewhat shorter than those of 1a and 1b but much longer than that of a typical silicate.
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84962336381
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In 1, Cp ligand is occupying three coordination sites of W
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In 1, Cp ligand is occupying three coordination sites of W.
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