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Volumn 122, Issue 17, 2000, Pages 4098-4107

Toward an alkene hydroamination catalyst: Static and dynamic ab initio DFT studies

Author keywords

[No Author keywords available]

Indexed keywords

ALKENE DERIVATIVE; METAL COMPLEX;

EID: 0039785339     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja992689h     Document Type: Article
Times cited : (166)

References (68)
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    • (1999) Chem. Abstr. , vol.130 , pp. 305622
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    • 0001835759 scopus 로고
    • version 5.17 from April 1999
    • Search in the Cambridge Structural Database (Allen, F. H.; Kennard, O. Chem. Design Automation News 1993, 8, 31-37), version 5.17 from April 1999.
    • (1993) Chem. Design Automation News , vol.8 , pp. 31-37
    • Allen, F.H.1    Kennard, O.2
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    • 4243622964 scopus 로고    scopus 로고
    • Truhlar, D. G., Morokuma, K., Eds.; ACS Symp. Ser. 721; American Chemical Society: Washington, DC
    • Blöchl, P. E.; Senn, H. M.; Togni, A. In Transition State Modeling for Catalysis; Truhlar, D. G., Morokuma, K., Eds.; ACS Symp. Ser. 721; American Chemical Society: Washington, DC, 1998; pp 88-99.
    • (1998) Transition State Modeling for Catalysis , pp. 88-99
    • Blöchl, P.E.1    Senn, H.M.2    Togni, A.3
  • 49
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    • note
    • -1. Assuming k to be the turnover frequency, it would take approximately 4.5 h for one turnover.
  • 52
    • 84942766359 scopus 로고
    • Wilkinson, G., Stone, F. G. A., Abel, E. W., Eds.; Pergamon: Oxford
    • Mingos, D. M. P. In Comprehensive Organometallic Chemistry; Wilkinson, G., Stone, F. G. A., Abel, E. W., Eds.; Pergamon: Oxford, 1982; Vol. 3, pp 1-88.
    • (1982) Comprehensive Organometallic Chemistry , vol.3 , pp. 1-88
    • Mingos, D.M.P.1
  • 55
    • 0343062834 scopus 로고    scopus 로고
    • note
    • CC designates the midpoint of the alkene C=C bond.
  • 60
    • 0343062833 scopus 로고    scopus 로고
    • note
    • 3 from the five-coordinate complex in the case of Pd. The force on the Pd-N bond was negative (attractive) over the whole interval of Pd-N distances searched (up to 4.7 Å); concurrently, the total energy was monotonically rising.
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    • 0030700582 scopus 로고    scopus 로고
    • Beller, M.; Eichberger, M.; Trauthwein, H. Angew. Chem. 1997, 109, 2306-2308; Angew. Chem., Int. Ed. Engl. 1997, 36, 2225-2227.
    • (1997) Angew. Chem., Int. Ed. Engl. , vol.36 , pp. 2225-2227
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    • Theoretical Aspects of Homogeneous Catalysis; van Leeuwen, P. W. N. M., Morokuma, K., van Lenthe, J. H., Eds.; Kluwer: Dordrecht
    • Koga, N.; Morokuma, K. In Theoretical Aspects of Homogeneous Catalysis; van Leeuwen, P. W. N. M., Morokuma, K., van Lenthe, J. H., Eds.; Catalysis by Metal Complexes. Vol. 18; Kluwer: Dordrecht, 1995; pp 65-91.
    • (1995) Catalysis by Metal Complexes , vol.18 , pp. 65-91
    • Koga, N.1    Morokuma, K.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.