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The ground-state geometry for 1-(CCPh)(Me) is a distorted square pyramid with Me apical (CCPh trans to PCP ipso-carbon, A second conformer, a distorted square pyramid with CCPh apical, is found to be 10.3 kcal/mol higher in energy. We have no particular rationalization for the larger discrepancy between observed and calculated activation barriers for C-C elimination from 1-(CCPh)Me
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The ground-state geometry for 1-(CCPh)(Me) is a distorted square pyramid with Me apical (CCPh trans to PCP ipso-carbon). A second conformer, a distorted square pyramid with CCPh apical, is found to be 10.3 kcal/mol higher in energy. We have no particular rationalization for the larger discrepancy between observed and calculated activation barriers for C-C elimination from 1-(CCPh)(Me).
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In the case of 1-(CCPh)(Vi, the TS leads to a π-complex with Ir bonded to the hydrocarbon product through the vinyl double bond. This complex has ΔG, 3.4 kcal/mol relative to 1-(CCPh)(Vi) and ΔG, 14.7 kcal/mol relative to the TS
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In the case of 1-(CCPh)(Vi), the TS leads to a π-complex with Ir bonded to the hydrocarbon product through the vinyl double bond. This complex has ΔG = 3.4 kcal/mol relative to 1-(CCPh)(Vi) and ΔG = -14.7 kcal/mol relative to the TS.
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