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The calculations were performed at the density functional theory (DFT) level with the M06-2X hybrid functional, and a polarizable continuum model has been employed to mimic the effect of two different solvents: dichloromethane (DCM) and water. Contrary to common assumption, the product-derived iminium intermediate was absent in both of the solvents tested. Instead, hydrating the C1\u2013C2 double bond in the enamine intermediate directly yields the tetrahedral intermediate, which is key for forming the product and regenerating the catalyst. Enamine hydration is concerted and found to be rate-limiting in DCM but segregated into two non-rate-limiting steps when the solvent is replaced with water. However, further analysis revealed that the use of water as solvent also raises the energy barriers for other chemical steps, particularly the critical step of C\u2013C bond formation between the iminium intermediate and nucleophile; this consequently lowers both the reaction yield and enantioselectivity of this LUMO-lowering reaction, as experimentally detected. These findings provide a logical explanation to why water often enhances organocatalysis when used as an additive but hampers the reaction progress when employed as a solvent.<\/jats:p>","DOI":"10.1021\/acs.jpca.7b11803","type":"journal-article","created":{"date-parts":[[2017,12,19]],"date-time":"2017-12-19T09:41:06Z","timestamp":1513676466000},"page":"451-459","source":"Crossref","is-referenced-by-count":23,"title":["Reaction Mechanism of Organocatalytic Michael Addition\nof Nitromethane to Cinnamaldehyde: A Case Study on Catalyst Regeneration\nand Solvent Effects"],"prefix":"10.1021","volume":"122","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7528-1551","authenticated-orcid":true,"given":"Katarzyna","family":"S\u0301widerek","sequence":"first","affiliation":[{"name":"Universitat Jaume I , , ,","place":["Castello\u0301n, Spain, 12071"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3483-6266","authenticated-orcid":true,"given":"Alexander R.","family":"No\u0308dling","sequence":"additional","affiliation":[{"name":"Cardiff University , , ,","place":["Cardiff, United Kingdom, CF10 3AT"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0589-5088","authenticated-orcid":true,"given":"Yu-Hsuan","family":"Tsai","sequence":"additional","affiliation":[{"name":"Cardiff University , , ,","place":["Cardiff, United Kingdom, CF10 3AT"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7864-6261","authenticated-orcid":true,"given":"Louis Y. 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