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Volumn 14, Issue 28, 2008, Pages 8562-8571

Phosphoric acid catalyzed enantioselective transfer hydrogenation of imines: A density functional theory study of reaction mechanism and the origins of enantioselectivity

Author keywords

Density functional calculations; Hydrogenation; Imines; Organocatalysis; Pyridines

Indexed keywords

CATALYSIS; DENSITY FUNCTIONAL THEORY; HYDRIDES; HYDROGENATION; IONS; ISOMERS; KETONES; PHOSPHORIC ACID; PYRIDINE;

EID: 53849122697     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200800890     Document Type: Article
Times cited : (157)

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    • Because the geometry optimizations were performed in the gas phase, attempts to locate the iminium/phosphate ion pair were unsuccessful, yielding the phosphoric acid/imine complex. To estimate the reaction barrier and energy, we performed linear transit calculations in which the H-N distance was fixed in steps and all other degrees of freedom were optimized; see the Supporting Information for a graph illustrating the resulting energies.
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    • After submission of this manuscript, another theoretical paper appeared in which the same reaction is discussed. Similar conclusions regarding the mechanism and origins of enantioselectivity were reached: L. Simón, J. M. Goodman, J. Am. Chem. Soc. 2008, 130, 8741-8747.
    • After submission of this manuscript, another theoretical paper appeared in which the same reaction is discussed. Similar conclusions regarding the mechanism and origins of enantioselectivity were reached: L. Simón, J. M. Goodman, J. Am. Chem. Soc. 2008, 130, 8741-8747.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.