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Ethylene-styrene copolymerization with constrained geometry catalysts: A density functional study
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10.1063/1.1845393
/content/aip/journal/jcp/122/7/10.1063/1.1845393
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/7/10.1063/1.1845393

Figures

Image of FIG. 1.
FIG. 1.

Active species and mechanism steps for the ethylene and styrene copolymerization process using the constrained geometry catalysts. E and St stand for ethylene and styrene monomers, respectively.

Image of FIG. 2.
FIG. 2.

Simplified and real models for the constrained geometry catalysts based on titanium atom (Ti-CGC).

Tables

Generic image for table
Table I.

Results for the ethylene and secondary styrene monomer insertion into the Ti–Me, Ti–E and Ti–St species for the CGC-simplified and CGC-real catalysts at BP86 level obtained by Yang et al. and by us. Enclosed between parentheses are the results corresponding to level. Energies, negative frequencies, and distances corresponding to transition structures are given in kcal/mol, , and angstroms, respectively. ( n.a., not appreciable; n.d., not determined).

Generic image for table
Table II.

Effect of the polarization functions on the ethylene and secondary styrene monomer insertion into the Ti–Me and Ti–St species for the CGC-simplified catalyst. Calculations were done at BP86 level using a basis set without (LANL2DZ) and with (DZVP) polarization functions. These energies can be compared with those obtained by Yang et al. shown in Table I. Energies are given in kcal/mol.

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/content/aip/journal/jcp/122/7/10.1063/1.1845393
2005-02-07
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ethylene-styrene copolymerization with constrained geometry catalysts: A density functional study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/7/10.1063/1.1845393
10.1063/1.1845393
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