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Volumn 102, Issue 41, 1998, Pages 8027-8036

Is a transition state planar or nonplanar in oxidative additions of C-H, Si-H, C-C, and Si-C σ-bonds to Pt(PH3)2? - A theoretical study

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Indexed keywords


EID: 11744326498     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp981899y     Document Type: Article
Times cited : (75)

References (69)
  • 1
    • 0003818424 scopus 로고
    • D. Reidel Publishing: Dordrecht, The Netherlands
    • For example: (a) Shilov, A. E. Activation of Saturated Hydrocarbons by Transition Metal Complexes, D. Reidel Publishing: Dordrecht, The Netherlands, 1984. (b) Still, J. K. In The Chemistry of Metal-Carbon Bond; Hartley, F. R., Patai, S., Eds.; John Wiley & Sons: New York, 1985; Vol. 2, p 625. (c) Tilley, T. D. In The Chemistry of Organic Silicon Compounds; Patai, S., Rappoport, Z., Eds.; John Wiley & Sons: New York, 1989; p 1415. (d) Ozima, I. In The Chemistry of Organic Silicon Compounds; Patai, S., Rappoport, Z., Eds.; John Wiley & Sons: New York, 1989; p 1479.
    • (1984) Activation of Saturated Hydrocarbons by Transition Metal Complexes
    • Shilov, A.E.1
  • 2
    • 0000035837 scopus 로고
    • Hartley, F. R., Patai, S., Eds.; John Wiley & Sons: New York
    • For example: (a) Shilov, A. E. Activation of Saturated Hydrocarbons by Transition Metal Complexes, D. Reidel Publishing: Dordrecht, The Netherlands, 1984. (b) Still, J. K. In The Chemistry of Metal-Carbon Bond; Hartley, F. R., Patai, S., Eds.; John Wiley & Sons: New York, 1985; Vol. 2, p 625. (c) Tilley, T. D. In The Chemistry of Organic Silicon Compounds; Patai, S., Rappoport, Z., Eds.; John Wiley & Sons: New York, 1989; p 1415. (d) Ozima, I. In The Chemistry of Organic Silicon Compounds; Patai, S., Rappoport, Z., Eds.; John Wiley & Sons: New York, 1989; p 1479.
    • (1985) The Chemistry of Metal-Carbon Bond , vol.2 , pp. 625
    • Still, J.K.1
  • 3
    • 0001418043 scopus 로고
    • Patai, S., Rappoport, Z., Eds.; John Wiley & Sons: New York
    • For example: (a) Shilov, A. E. Activation of Saturated Hydrocarbons by Transition Metal Complexes, D. Reidel Publishing: Dordrecht, The Netherlands, 1984. (b) Still, J. K. In The Chemistry of Metal-Carbon Bond; Hartley, F. R., Patai, S., Eds.; John Wiley & Sons: New York, 1985; Vol. 2, p 625. (c) Tilley, T. D. In The Chemistry of Organic Silicon Compounds; Patai, S., Rappoport, Z., Eds.; John Wiley & Sons: New York, 1989; p 1415. (d) Ozima, I. In The Chemistry of Organic Silicon Compounds; Patai, S., Rappoport, Z., Eds.; John Wiley & Sons: New York, 1989; p 1479.
    • (1989) The Chemistry of Organic Silicon Compounds , pp. 1415
    • Tilley, T.D.1
  • 4
    • 0000829913 scopus 로고
    • Patai, S., Rappoport, Z., Eds.; John Wiley & Sons: New York
    • For example: (a) Shilov, A. E. Activation of Saturated Hydrocarbons by Transition Metal Complexes, D. Reidel Publishing: Dordrecht, The Netherlands, 1984. (b) Still, J. K. In The Chemistry of Metal-Carbon Bond; Hartley, F. R., Patai, S., Eds.; John Wiley & Sons: New York, 1985; Vol. 2, p 625. (c) Tilley, T. D. In The Chemistry of Organic Silicon Compounds; Patai, S., Rappoport, Z., Eds.; John Wiley & Sons: New York, 1989; p 1415. (d) Ozima, I. In The Chemistry of Organic Silicon Compounds; Patai, S., Rappoport, Z., Eds.; John Wiley & Sons: New York, 1989; p 1479.
    • (1989) The Chemistry of Organic Silicon Compounds , pp. 1479
    • Ozima, I.1
  • 58
    • 11744334786 scopus 로고    scopus 로고
    • note
    • 3. Such theoretical calculations involving IRC calculations are very time-consuming. We are planning to do it in the near future.
  • 61
    • 11744378213 scopus 로고    scopus 로고
    • note
    • The IRC calculation of the present reaction system was very time-consuming, and therefore, we could not reach the final product because of the limit of CPU time. However, we reached the geometry which gave a similar total energy as the product, as shown in Figure 6. The Pt-Si and Pt-C distances are also almost the same as those of the product, and the dihedral angle δ is 26°. These calculations are enough for our investigation since they clearly indicate that the dihedral angle decreases at the late stage of the reaction and the geometry becomes almost the same as that of the product.
  • 62
    • 11744358492 scopus 로고    scopus 로고
    • note
    • 1 state was converged, probably because the P-Pt-P angle is rather large at the TS.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.