DFT calculations are reported for all possible insertions of ethene and propene in rac-Me-2-SiInd(2)Zr-R](+) and Me2C(Cp)(Flu)Zr-R](+) (R = Et and iPr). The results confirm the basic stereoregulation mechanism of Corradini. In addition, they provide an ordering of the possible sources of stereoerrors: chain misorientation is the main mechanism for unbranched (Et, nPr) chains, whereas for the beta-branched iBu chain errors due to chain misorientation and chain-olefin syn orientation are equally likely.
Selectivity of Metallocene-Catalyzed Olefin Polymerization: A Combined Experimental and Quantum Mechanical Study. The ansa-Me2Si(Ind)2Zr and ansa-Me2C(Cp)(Flu)Zr Systems / Borrelli, Manuela; Busico, Vincenzo; Cipullo, Roberta; Ronca, Sara; Budzelaar Peter, H. M.. - In: MACROMOLECULES. - ISSN 0024-9297. - STAMPA. - (2003), pp. 8171-8177. [10.1021/ma034990v]
Selectivity of Metallocene-Catalyzed Olefin Polymerization: A Combined Experimental and Quantum Mechanical Study. The ansa-Me2Si(Ind)2Zr and ansa-Me2C(Cp)(Flu)Zr Systems
BUSICO, VINCENZO;CIPULLO, ROBERTA;
2003
Abstract
DFT calculations are reported for all possible insertions of ethene and propene in rac-Me-2-SiInd(2)Zr-R](+) and Me2C(Cp)(Flu)Zr-R](+) (R = Et and iPr). The results confirm the basic stereoregulation mechanism of Corradini. In addition, they provide an ordering of the possible sources of stereoerrors: chain misorientation is the main mechanism for unbranched (Et, nPr) chains, whereas for the beta-branched iBu chain errors due to chain misorientation and chain-olefin syn orientation are equally likely.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
