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Volumn 9, Issue 7, 2011, Pages 2123-2132

Mechanism and electronic effects in nitrogen ylide-promoted asymmetric aziridination reaction

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ANALYSIS; NITROGEN; ORGANIC COMPOUNDS; STEREOSELECTIVITY;

EID: 84962407625     PISSN: 14770520     EISSN: None     Source Type: Journal    
DOI: 10.1039/c0ob00955e     Document Type: Article
Times cited : (9)

References (94)
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    • (2004) Gaussian 03, Revision C.02;
    • Frisch, M.J.1
  • 87
    • 84961981777 scopus 로고    scopus 로고
    • The spirocyclic intermediate 1-oxa-4,6,9-triazaspiro[4.4]nonane may also exists in equilibrium with an open chain zwitter ionic intermediate The cis and trans notations in the oxa-spirocyclic intermediate refer to the relative dispositions between the phenyl and carboxylic (ester) groups Relative energies of all diastereomeric TSs for all substituted benzaldehydes exhibited the same trends at the B3LYP and mPW1PW91 levels of theory
    • M. Cossi V. Barone J. Chem. Phys. 2000 112 2427
    • (2000) J. Chem. Phys. , vol.112 , pp. 2427
    • Cossi, M.1    Barone, V.2
  • 88
    • 0004157499 scopus 로고
    • si-re are respectively 0.94, 0.79, 0.95 and 0.95 Deformation energies of both nucleophile and electrophile are provided in Table S9 in Electronic Supplementary Information. Use of deformation energy and the correlation with activation barriers can be seen from the following references.
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    • (1990) Atoms in Molecules: A Quantum Theory
    • Bader, R.F.W.1
  • 93
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    • The last geometry, as obtained from the IRC run, is further optimized by using 'opt = calcfc' option, wherein the force constant is evaluated at the same level of theory for the starting geometry. The initial attempts to trace the PRCs have been perfomed at the B3LYP level of theory. The PRCs thus identified by the such methods were subjected to independent geometry optimization at the mPW1K/6-31G* level of theory
    • I. Fernández F. M. Bickelhaupt F. P. Cossío Chem.-Eur. J. 2009 15 13022
    • (2009) Chem.-Eur. J. , vol.15 , pp. 13022
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.