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3643117846
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note
-
3 bond energy.
-
-
-
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52
-
-
3643065736
-
-
note
-
3 between the distorted geometry taken in the TS and the equilibrium structure was calculated to be 52.5, 22.5, 17.3, and 9.6 kcal/mol for X = C, Si, Ge, and Sn, respectively. These are about 58%, 26%, 22%, and 14% of the C-C, C-Si, C-Ge, and C-Sn bond energies, respectively. Thus, the C-Si, C-Ge, and C-Sn bond formations are about 80% completed at the TS, while the C-C bond formation is not completed at all.
-
-
-
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53
-
-
3643136548
-
-
note
-
3 takes the nearest position to Pd as in Prd-C. The third is somewhat less stable than the first and second isomers, and therefore, it is not mentioned here. The energy difference between the first and the second minima is very small; the former is more stable than the latter by -0.2, 0.2, 0.5, and 0.1 kcal/ mol for X = C, Si, Ge, Sn, respectively, at the CCSD(T)/BS-II level, where the negative value represents that the former is less stable. The rotation barrier is calculated to be 4.5 kcal/mol for X = C and 4.0 kcal/ mol for X = Si with the MP2/BS-H method.
-
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-
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54
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3643139751
-
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note
-
3 due to the C-Si, C-Ge, and C-Sn bonds being longer than the C-C bond.
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55
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3 population is 0.532e by the present basis set, 0.531e by 6-311G*, and 0.526e by 6-311+G*.
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