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General aspects of ethylene polymerization by d0 and d0f n transition metals (1999)

Margl, Peter ; Deng, Liqun ; Ziegler, Tom

Springer

Topics in catalysis 7 (1999), S. 187-208

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ISSN: 1572-9028

Keywords: density functional theory ; olefin polymerization ; migratory insertion ; olefin complexation ; β-hydrogen elimination ; β-hydrogen transfer

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract We present a generalized view of d0and d0f n metal complexes as olefin polymerization catalysts from computational studies of the {L}M–C2H5 (0,+,2+)-fragments (M = Sc(III), Y(III), La(III), Lu(III), Ti(IV), Zr(IV), Hf(IV), Ce(IV), Th(IV) and V(V); L = NH–(CH)2–NH2- {1}, N(BH2)–(CH)2–(BH2)N2- {2}, O–(CH)3–O- {3}, Cp2 2- {4}, NH–Si(H2)–C5H4 2- {5}, {(oxo)(O–(CH)3–O)}3- {6}, (NH2)2 2- {7}, (OH)2 2- {8}, (CH3)2 2- {9}, NH–(CH2)3–NH2- {10} and O–(CH2)3–O2- {11}).

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1023/A:1019176119849

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