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R., Ed.Wiley:New York, 1998; Vol.4, p2445."},{"key":"ref18\/cit18c","doi-asserted-by":"crossref","first-page":"3147","DOI":"10.1021\/ja00271a078","volume":"108","author":"Valtazanos P.","year":"1986","journal-title":"J. Am. Chem. Soc."},{"key":"ref18\/cit18d","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1007\/BF00527705","volume":"69","author":"Valtazanos P.","year":"1986","journal-title":"Theor. Chim. Acta"},{"key":"ref18\/cit18e","doi-asserted-by":"crossref","first-page":"285","DOI":"10.1007\/s002140050389","volume":"100","author":"Quapp W.","year":"1998","journal-title":"Theor. Chem. Acc."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"1319","DOI":"10.1021\/ja027225p","volume":"125","author":"Singleton D. A.","year":"2003","journal-title":"J. Am. Chem. Soc."},{"key":"ref20\/cit20a","unstructured":"aThe UB3LYP energy solution toSOSPis 0.1 kcal\/mol below the RB3LYP solution andS2= 0.005."},{"key":"ref20\/cit20b","unstructured":"bThe negative eigenvalues forSOSPare \u2212421 and\u2009\u221271 cm\u22121."},{"key":"ref20\/cit20c","unstructured":"cLarger 6-31+G(d,p) and 6-311G(d,p) basis sets also give unsymmetrical Diels\u2212Alder transition states."},{"key":"ref20\/cit20d","unstructured":"dHartree-Fock and density functional methods (pure and hybrid) converged on non bis-pericyclic transition state geometries. Hartree-Fock\/6-31G(d) gave the most asynchronous structure with partial bond lengths of 2.149, 2.312, and 3.716 \u00c5, whereas the bp86\/6-31G(d) method gave a nearly symmetrical structure with bond lengths of 2.064, 3.028, and 3.034 \u00c5. Only the MP2\/6-31G(d) method gave aCssymmetric Diels\u2212Alder structure with bond lengths of 2.131, 2.850, and 2.850 \u00c5. The MP2 Cope structure has bond lengths of 1.583, 2.278, and 2.279 \u00c5 (seeSupporting Informationand ref22)."},{"key":"ref21\/cit21","unstructured":"On the electronic BLYP\/6-31G(d) energy surface, the second-order saddle point (bond lengths = 1.96, 3.11, 3.11 \u00c5) is only 0.1 kcal\/mol above the Diels-Alder transition state (bond lengths = 2.01, 2.82, 3.46 \u00c5). With zero-point corrections, the second-order saddle is then 0.1 kcal\/mol below the Diels\u2212Alder transition state."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"7836","DOI":"10.1021\/ja8018725","volume":"130","author":"Yaghmaei S.","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"ref23\/cit23","unstructured":"The reported values are activation energies,Ea=H+nRT. We have not corrected for this minor change."},{"key":"ref24\/cit24","unstructured":"Intermolecular hydrogen abstraction is unlikely because the bond dissociation enthalpy is 78.6 kcal\/mol. Also see:"},{"key":"ref24\/cit24a","doi-asserted-by":"crossref","first-page":"8770","DOI":"10.1021\/jo701397r","volume":"72","author":"Agapito F.","year":"2007","journal-title":"J. Org. Chem."},{"key":"ref24\/cit24b","doi-asserted-by":"crossref","first-page":"5130","DOI":"10.1021\/jp060325n","volume":"110","author":"Nunes P. M.","year":"2006","journal-title":"J. Phys. Chem A"},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"614","DOI":"10.1002\/cphc.200500431","volume":"7","author":"Domingo L. R.","year":"2006","journal-title":"Chem. Phys. Chem."},{"key":"ref26\/cit26","unstructured":"The barrier for hydrogen abstraction at the alternative \u03b3-carbon has a \u0394H\u29e70K= 45.2 kcal\/mol.threo-4hydrogen abstraction at the \u03b3 radical also requires a much larger activation enthalpy, and abstraction at the \u03b2-carbon does not occur because this would result in the formation of a high energy triradical."},{"key":"ref27\/cit27a","doi-asserted-by":"crossref","first-page":"6947","DOI":"10.1021\/ja00257a008","volume":"109","author":"Loncharich R. J.","year":"1987","journal-title":"J. Am. Chem. Soc."},{"key":"ref27\/cit27b","doi-asserted-by":"crossref","first-page":"6902","DOI":"10.1021\/ja963248q","volume":"119","author":"Deng Q.","year":"1997","journal-title":"J. Am. Chem. Soc."},{"key":"ref27\/cit27c","unstructured":"cTypical B3LYP transition structure bond lengths: forming the C-C bond, 2.11 \u00c5; forming the C\u2212H bond, 1.48 \u00c5; and breaking the C\u2212H bond, 1.32 \u00c5."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"944","DOI":"10.1021\/ct0500646","volume":"1","author":"Yamabe S.","year":"2005","journal-title":"J. Chem. Theory Comput."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"10773","DOI":"10.1021\/ja072203u","volume":"129","author":"Chen Y.","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref30\/cit30a","doi-asserted-by":"crossref","first-page":"10490","DOI":"10.1021\/ja981083a","volume":"120","author":"Beno B. R.","year":"1998","journal-title":"J. Am. Chem. Soc."},{"key":"ref30\/cit30b","doi-asserted-by":"crossref","first-page":"14820","DOI":"10.1021\/ja012757b","volume":"124","author":"Leach A. G.","year":"2002","journal-title":"J. Am. Chem. 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