Quantum Chemical Studies of Propene, Ethylene, Acetylene and Dihydrogen Reactivity in the Insertion Reaction into the Titanium-Alkyl Bond Full article
Journal |
Macromolecular Theory and Simulations
ISSN: 1022-1344 , E-ISSN: 1521-3919 |
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Output data | Year: 1996, Volume: 5, Number: 5, Pages: 837-843 Pages count : 7 DOI: 10.1002/mats.1996.040050504 | ||
Tags | ZIEGLER-NATTA POLYMERIZATION; TRANSITION-METAL ATOMS; CATALYSTS; COMPLEXES; ALUMINUM; STATE | ||
Authors |
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Affiliations |
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Funding (1)
1 | Russian Foundation for Basic Research | 95-03-09259 |
Abstract:
Using the ab initio method of SCF MO LCAO in a valency-splitted basis of the Gaussian functions we have studied the addition of various monomers (C3H8, C2H4, C2H2) and dihydrogen to the titanium-alkyl bond in the complex H2TiCH3. The structure of transition states in the insertion reaction, heats of π-complex formation and activation energies for the insertion of the coordinated monomers have been calculated. The calculation results show that the reactivity decreases in the order C2H2 > C2H4 > C3H8 > H2. According to the results obtained, the energy of the π*-antibonding orbital of monomers can serve as an index of relative reactivity in the insertion reaction into the metal-alkyl bond.
Cite:
Zakharov I.I.
, Zakharov V.A.
, Zhidomirov G.M.
Quantum Chemical Studies of Propene, Ethylene, Acetylene and Dihydrogen Reactivity in the Insertion Reaction into the Titanium-Alkyl Bond
Macromolecular Theory and Simulations. 1996. V.5. N5. P.837-843. DOI: 10.1002/mats.1996.040050504 WOS Scopus РИНЦ
Quantum Chemical Studies of Propene, Ethylene, Acetylene and Dihydrogen Reactivity in the Insertion Reaction into the Titanium-Alkyl Bond
Macromolecular Theory and Simulations. 1996. V.5. N5. P.837-843. DOI: 10.1002/mats.1996.040050504 WOS Scopus РИНЦ
Dates:
Submitted: | Feb 22, 1996 |
Published print: | Sep 1, 1996 |
Published online: | Mar 12, 2003 |
Identifiers:
Web of science | WOS:A1996VH78700005 |
Scopus | 2-s2.0-0030507298 |
Elibrary | 13242631 |
Chemical Abstracts | 1996:557617 |
Chemical Abstracts (print) | 125:222621 |
OpenAlex | W2101413867 |