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Computational Chemistry; A useful tool for the chemical synthesis of complex molecules, heterocycles and catalysts

AuthorsArrieta, Ana; Torre, María C. de la ; Cózar, Abel de; Sierra, Miguel A.; Cossío, Fernando P.
Keywordspericyclic reactions
asymmetric ­catalysis
antitumor agents
Michael addition
ring ­closure
Issue Date2013
CitationSynlett 24: 535- 549 (2013)
AbstractThis Account describes our recent studies on the chemical synthesis of cyclic, densely substituted molecules by means of a hybrid approach consisting of the synergistic interaction between computational and experimental chemistry. In addition, two related total syntheses of complex molecules (±)-Scopadulin and (-)-Exiguolide are presented as case studies in which computational chemistry can be used to detect and, eventually, avoid potential failures involving key transformations of advanced intermediates. 1 Introduction 2 Computational Treatment of Molecules 3 Computational Characterization of Reactants, Reaction Intermediates, Products and Transition Structures 4 Computational-Experimental Analysis of the Stereocontrol in Thermal Pericyclic Reactions 4.1 Concerted and Stepwise [3+2] Cycloadditions 4.2 Concerted and Stepwise [8+2] Cycloadditions 5 Total Synthesis of Complex Molecules; Two Case Studies 5.1 Total Synthesis of (±)-Scopadulin 5.2 Total Synthesis of (-)-Exiguolide 6 Conclusions and Outlook. © Georg Thieme Verlag KG Stuttgart · New York.
Identifiersdoi: 10.1055/s-0032-1318217
issn: 0936-5214
e-issn: 1437-2096
Appears in Collections:(IQOG) Artículos
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