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Volumn 22, Issue 15, 2003, Pages 3150-3157

Iridium(I) versus ruthenium(II). A computational study of the transition metal catalyzed transfer hydrogenation of ketones

Author keywords

[No Author keywords available]

Indexed keywords

ALCOHOLS; CATALYSIS; HYDROGEN; HYDROGENATION; IRIDIUM COMPOUNDS; MATHEMATICAL MODELS; PROBABILITY DENSITY FUNCTION; RUTHENIUM COMPOUNDS; TRANSITION METALS;

EID: 0042843373     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om030104t     Document Type: Article
Times cited : (91)

References (64)
  • 56
    • 0042313312 scopus 로고    scopus 로고
    • Theoretical Chemistry, Vrije Universiteit: Amsterdam
    • te Velde, G.; Baerends, E. J.; et al. ADF, version 2000; Theoretical Chemistry, Vrije Universiteit: Amsterdam, 2000.
    • (2000) ADF, Version 2000
    • Te Velde, G.1    Baerends, E.J.2
  • 57
    • 0042313313 scopus 로고    scopus 로고
    • note
    • Kohn-Sham orbitals are expanded in a triple-ζ basis set augmented with 3d and 4f polarization functions for C and O, 5p and 4f for Ru, and 6p and 5f for Ir. Cores were kept frozen.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.