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Dong-Xia Zhao, Zhen-Zhen Xu and Zhong-Zhi Yang Local HSAB rationalization of diels–alder reactions by means of ab initio and ABEEMσπ methods: Stereoselectivity and reaction rate International Journal of Quantum Chemistry 113

Article first published online: 24 MAY 2012 | DOI: 10.1002/qua.24173

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Generalized local softness is applied not only to predict stereoselectivities of Diels–Alder reactions but also to rationalize the relative magnitudes of the reaction rate constants of said reactions. The approach demonstrated here can be further extended to the study of other types of reactions.

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