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Volumn 324, Issue 1-2, 2010, Pages 120-126

Defining the optimal inductive and steric requirements for a cross-coupling catalyst using the energetic span model

Author keywords

Cross coupling; Energetic span model; Kinetics; ONIOM; Palladium

Indexed keywords

CATALYTIC CYCLES; CROSS COUPLING REACTIONS; CROSS-COUPLINGS; ENERGETIC SPAN MODEL; MODEL KINETICS; PHOSPHINE LIGANDS; STERIC REQUIREMENTS;

EID: 77954175853     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2010.02.022     Document Type: Article
Times cited : (35)

References (60)
  • 4
    • 57549098571 scopus 로고    scopus 로고
    • S.L. Buchwald Acc. Chem. Res. 41 2008 1439 and all the special issue on cross-coupling, Acc. Chem. Res. 41 (2008)
    • (2008) Acc. Chem. Res. , vol.41 , pp. 1439
    • Buchwald, S.L.1
  • 50
    • 74849122016 scopus 로고    scopus 로고
    • In a recent paper Carrow, Hartwig found active anionic phosphine-free complexes (which they called "ligandless") for the Heck reaction, originated from species containing the bulky PtBu3 ligand. See: B.P. Carrow, and J.F. Hartwig J. Am. Chem. Soc. 132 2010 79
    • (2010) J. Am. Chem. Soc. , vol.132 , pp. 79
    • Carrow, B.P.1    Hartwig, J.F.2
  • 55
    • 77954173782 scopus 로고    scopus 로고
    • note
    • 3L complex [10,33,34]. Our calculations show an almost linear correspondence between this frequency and the HOMO of the PdL molecule (see Supplementary material). The HOMO level is easier to calculate and more accurate in theoretical chemistry, so it was the preferred variable to address for the inductive effect in this work.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.