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Soc."},{"key":"ref102\/cit102","unstructured":"For the starting olefin complexes (PMe3)2Rh(\u03b72-CH2CHMe)(X) (X = CH3, NH2, or OH), the rhodium center can be bound to either face of the propene ligand, leading to complexes in which the methyl group of propene is oriented toward or away from the X ligand. Both possible isomers of these starting complexes were examined at the DZP\/B3LYP level. For the complex in which X = CH3, the methyl group of the propene ligand is oriented away from the rhodium-bound methyl group in the most stable isomer. For the complex in which X = NH or OH, the methyl group of the propene ligand is oriented away from the rhodium-bound X group in the most stable isomer. The relative energies in Scheme3are reported in the lowest energy form of the propene complexes in each case. The higher energy olefin complexes lie 1.3\u22122.0 kcal\/mol higher in enthalpy and 1.2\u22121.9 kcal\/mol higher in free energy."},{"key":"ref103\/cit103","doi-asserted-by":"crossref","first-page":"4887","DOI":"10.1021\/om0105775","volume":"20","author":"Harvey J. N.","year":"2001","journal-title":"Organometallics"},{"key":"ref104\/cit104","doi-asserted-by":"crossref","first-page":"7045","DOI":"10.1021\/jo060797y","volume":"71","author":"Gronert S.","year":"2006","journal-title":"J. Org. Chem."},{"key":"ref105\/cit105","doi-asserted-by":"crossref","first-page":"3407","DOI":"10.1021\/jp004193o","volume":"105","author":"Exner K.","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"ref106\/cit106","doi-asserted-by":"crossref","first-page":"7731","DOI":"10.1002\/chem.200700602","volume":"13","author":"Wodrich M. D.","year":"2007","journal-title":"Chem.\u2014Eur. 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