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Volumn 32, Issue 21, 2013, Pages 6437-6444

Computational insight into 103Rh chemical shift-structure correlations in rhodium bis(phosphine) complexes

Author keywords

[No Author keywords available]

Indexed keywords

1 ,5-CYCLOOCTADIENE; CHELATING RING SIZE; COMPLEX STABILITY; CONTINUUM MODELING; LIGAND EXCHANGE REACTIONS; LINEAR RELATIONSHIPS; NMR CHEMICAL SHIFTS; STRUCTURE ELUCIDATION;

EID: 84887679682     PISSN: 02767333     EISSN: 15206041     Source Type: Journal    
DOI: 10.1021/om400774y     Document Type: Article
Times cited : (10)

References (68)
  • 40
    • 70450206724 scopus 로고    scopus 로고
    • Revision A.02; Gaussian Inc. Pittsburgh, PA.
    • Frisch, M. J.; Gaussian 09, Revision A.02; Gaussian Inc.: Pittsburgh, PA, 2009.
    • (2009) Gaussian 09
    • Frisch, M.J.1
  • 54
    • 0000572756 scopus 로고
    • IGLO stands for Individual Gauge for Localized Orbitals, a Coupled Hartree-Fock variant, for which these basis sets were originally developed: Kutzelnigg, W.; Fleischer, U.; Schindler, M. In NMR Basic Principles and Progress, Vol. 23; Springer Verlag: Berlin, 1990; p 165.
    • (1990) NMR Basic Principles and Progress , vol.23 , pp. 165
    • Kutzelnigg, W.1    Fleischer, U.2    Schindler, M.3
  • 59
    • 66249122361 scopus 로고    scopus 로고
    • The BP86 functional, employed for most of the previous optimizations of small and medium-sized Rh complexes (see refs 16-22), is expected to be less accurate for the present set of bulky ligands, because the lack of dispersion in this functional is expected to produce overly long Rh-ligand bond distances. While such overestimated distances may still be acceptable to compute refined energies (see for example Sieffert, N.; Bühl, M. Inorg. Chem. 2009, 48, 4622-4624), they may be detrimental for the Rh chemical shifts.
    • (2009) Inorg. Chem. , vol.48 , pp. 4622-4624
    • Sieffert, N.1    Bühl, M.2
  • 68
    • 84883165860 scopus 로고    scopus 로고
    • 35/37Cl isotope effects in Rh(III) chloro aquo complexes, where the changes in Rh-Cl bonds between the isotopomers are on the femtometer scale; see for example: Davis, J. C.; Bühl, M.; Koch, K. R. J. Phys. Chem. A 2013, 117, 8054-8064
    • (2013) J. Phys. Chem. A , vol.117 , pp. 8054-8064
    • Davis, J.C.1    Bühl, M.2    Koch, K.R.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.