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Volumn 23, Issue 24, 2004, Pages 5671-5680

Computational modeling of ansa-zirconocene amide complexes

Author keywords

[No Author keywords available]

Indexed keywords

CATALYST PRECURSORS; LIGAND SUBSTITUTION; STEREOSELECTIVE CATALYSTS; TWIST CONFORMATIONS;

EID: 10044280475     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om049576d     Document Type: Article
Times cited : (10)

References (37)
  • 4
    • 10044260765 scopus 로고    scopus 로고
    • Togni, A., Halterman, R. L., Eds.; Metallocenes: Synthesis, Reactivity, Applications; Wiley-VCH: Weinheim, Chapter 8
    • (d) Halterman, R. L. In Synthesis of Chiral Titanocene and Zirconocene Dichlorides; Togni, A., Halterman, R. L., Eds.; Metallocenes: Synthesis, Reactivity, Applications; Wiley-VCH: Weinheim, 1998; Vol. 1, Chapter 8.
    • (1998) Synthesis of Chiral Titanocene and Zirconocene Dichlorides , vol.1
    • Halterman, R.L.1
  • 7
    • 10044233807 scopus 로고    scopus 로고
    • note
    • 2Si(2-Me-4,5-benzindenyl)2; EBI = 1,2-ethylenebiB(indenyl); Ind = indenyl; Cent = centroid; X = generic bridge; XBI = generic onso-bis-indenyl.
  • 14
    • 10044225497 scopus 로고
    • Ph.D. Thesis, Colorado State University, Fort Collins, CO
    • (b) Wiser, D. C. Ph.D. Thesis, Colorado State University, Fort Collins, CO, 1995.
    • (1995)
    • Wiser, D.C.1
  • 15
    • 10044220590 scopus 로고    scopus 로고
    • Ph.D. Thesis, Colorado State University, Fort Collins, CO
    • (c) Bormann-Rochotte, L. M. Ph.D. Thesis, Colorado State University, Fort Collins, CO, 1998.
    • (1998)
    • Bormann-Rochotte, L.M.1
  • 17
    • 10044271863 scopus 로고    scopus 로고
    • note
    • For RFF dynamics calculations on all zirconocenes containing a chelated bis-amide ligand, an explicit constraint term for the N-Zr-N angle was incorporated into the RFF parameter file. This term constrained the N-Zr-N angle to 88° with a force constant of 1000. The same constraint was used for all chelated bis-amide complexes. Addition of this constraint term provided an improved starting structure for all DFT optimizations. This constraint was not applied to zirconocenes containing monodentate amide ligands since RFF was able to accurately reproduce the N-Zr-N angle in these cases. This constraint was not applied to the subsequent DFT calculations.
  • 25
  • 26
    • 10044254205 scopus 로고    scopus 로고
    • note
    • The frequency analysis required to obtain these values requires that the structure be at a stationary point for the specified level of theory. Thus, a geometry optimization at LANL2DZ would be necessary to obtain these values.
  • 27
    • 0347648221 scopus 로고    scopus 로고
    • 225th ACS National Meeting, New Orleans, LA, United States, March 23-27, INOR-723
    • LoCoco, M. D.; Jordan, R. F. Abstracts of Papers, 225th ACS National Meeting, New Orleans, LA, United States, March 23-27, 2003, INOR-723.
    • (2003) Abstracts of Papers
    • LoCoco, M.D.1    Jordan, R.F.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.