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Volumn 48, Issue 14, 2009, Pages 6823-6834

Experimental and computational study of the bonding properties of mixed bis-ylides of phosphorus and sulfur

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EID: 67650456299     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic900765x     Document Type: Article
Times cited : (14)

References (162)
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    • For general reviews: a, John Wiley&Sons: New York, Chapter 14
    • For general reviews: (a) Jonnson, A. W. In Ylides ana Imines of Phosphorus; John Wiley&Sons: New York, 1993; Chapter 14.
    • (1993) Ylides ana Imines of Phosphorus
    • Jonnson, A.W.1
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    • For selected examples of complexes with C-bonded ylides, see: a
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    • (1974) Inorg. Chem , vol.13 , pp. 443
    • Koezuka, H.1    Matsubayashi, G.-E.2    Tanaka, T.3
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    • 0001170676 scopus 로고
    • For selected examples of complexes with O- or N-bonded ylides, see: a
    • For selected examples of complexes with O- or N-bonded ylides, see: (a) Albanese, J. A.; Staley, D. L.; Rheingold, A.; Burmeister, J. L. Inorg. Chem. 1990, 29, 2209.
    • (1990) Inorg. Chem , vol.29 , pp. 2209
    • Albanese, J.A.1    Staley, D.L.2    Rheingold, A.3    Burmeister, J.L.4
  • 47
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    • For selected examples of oxidative addition of ylides:Keim, W.; Kowaldt, F. H.; Goddard, R.; Krügger, C. Angew. Chem., Int. Ed. Engl. 1978,17, 466.
    • For selected examples of oxidative addition of ylides:Keim, W.; Kowaldt, F. H.; Goddard, R.; Krügger, C. Angew. Chem., Int. Ed. Engl. 1978,17, 466.
  • 61
    • 0035809944 scopus 로고    scopus 로고
    • For selected examples of chiral C,X-chelating ylides, see: a
    • For selected examples of chiral C,X-chelating ylides, see: (a) Viau, L.; Lepetit, C; Commenges, G.; Chauvin, R. Organometallics 2001, 20, 808.
    • (2001) Organometallics , vol.20 , pp. 808
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  • 92
    • 0034143046 scopus 로고    scopus 로고
    • For selected structural and DFT studies on conformational preferences on ylides, see: a
    • For selected structural and DFT studies on conformational preferences on ylides, see: (a) Aitken, R. A.; Karodia, N.; Lightfoot, P. J. Chem. Soc., Perkin Trans. 22000,333.
    • (2000) J. Chem. Soc., Perkin Trans , vol.2 , pp. 333
    • Aitken, R.A.1    Karodia, N.2    Lightfoot, P.3
  • 98
    • 84982348499 scopus 로고
    • For selected examples of C,C-bridging ylides and bis-ylides, see: a
    • For selected examples of C,C-bridging ylides and bis-ylides, see: (a) Schmidbaur, H.; Franke, R. Angew. Chem., Int. Ed. Engl. 1973, 12, 416.
    • (1973) Angew. Chem., Int. Ed. Engl , vol.12 , pp. 416
    • Schmidbaur, H.1    Franke, R.2
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    • 67650362654 scopus 로고    scopus 로고
    • Calculations were carried out with the Gaussian03 series of programs using the B3LYP-functional. The basis set for Pd atom was LANL2DZ. For the atoms C, O, P, S, and Cl we used the 6-31G(d) basis set, for the H rest of atoms the 6-31G basis was used. The inclusion of diffuse functions and polarization functions at the H atoms (basis set 6-31 g++(d,p)) was tested and no significant changes in relative energies were observed. See Supporting Information for further details.
    • Calculations were carried out with the Gaussian03 series of programs using the B3LYP-functional. The basis set for Pd atom was LANL2DZ. For the atoms C, O, P, S, and Cl we used the 6-31G(d) basis set, for the H rest of atoms the 6-31G basis was used. The inclusion of diffuse functions and polarization functions at the H atoms (basis set 6-31 g++(d,p)) was tested and no significant changes in relative energies were observed. See Supporting Information for further details.
  • 123
    • 67650405111 scopus 로고    scopus 로고
    • Selected references (20) of the CCDC search can be found as Supporting Information
    • Selected references (20) of the CCDC search can be found as Supporting Information
  • 131
    • 67650352973 scopus 로고    scopus 로고
    • The penetration was evaluated as the difference between the nonbonded van der Waals type radius and the bonding radius defined as the distance between the corresponding bcp
    • The penetration was evaluated as the difference between the nonbonded van der Waals type radius and the bonding radius defined as the distance between the corresponding bcp.
  • 144


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