Effective way of modeling chemical catal
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Vill�, Jordi; Bentzien, J�rg; Gonz�lez-Lafont, �ngels; Lluch, Jos� M.; Bertran,
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Article
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2000
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John Wiley and Sons
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English
⚖ 429 KB
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A general methodology for the study of chemical catalysis is presented and demonstrated in a study of Friedel-Crafts-type alkylation reactions that are constrained to collinear configurations. Ab initio potential energy surfaces in solution and relevant experimental results are used to calibrate gen