A Quantum-Chemical Study of Acetylene Addition to Ti-H and Ti-CH3 Bonds in Hydride and Alkyl Titanium Complexes Full article
Journal |
Kinetics and Catalysis
ISSN: 0023-1584 , E-ISSN: 1608-3210 |
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Output data | Year: 1996, Volume: 37, Number: 1, Pages: 35-40 Pages count : 6 | ||
Tags | ZIEGLER-NATTA POLYMERIZATION; MECHANISM; ETHYLENE; ALUMINUM | ||
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Abstract:
Acetylene addition to Ti-H and Ti-CH3 bonds in the TiH3 and H2TiCH3 complexes was studied by the ab initio SCF MO LCAO calculations using the split-valence basis set of Gaussian functions. The energy profile of the two-step acetylene addition and the structure of the transition state were calculated. The probability of the formation of different products from acetylene addition to a Ti-R bond was investigated. According to the calculation, acetylene is more reactive than ethylene to this addition. This is due to the more stable transition state of the coordinated monomer insertion. The reason for this stability is the lower position of the pi* orbital in acetylene as compared to ethylene. The eta(3)-allyl complex was found to be the most stable among the products of acetylene addition to a Ti-CH3 bond.
Cite:
Zakharov I.I.
, Zakharov V.A.
, Zhidomirov G.M.
A Quantum-Chemical Study of Acetylene Addition to Ti-H and Ti-CH3 Bonds in Hydride and Alkyl Titanium Complexes
Kinetics and Catalysis. 1996. V.37. N1. P.35-40. WOS Scopus РИНЦ
A Quantum-Chemical Study of Acetylene Addition to Ti-H and Ti-CH3 Bonds in Hydride and Alkyl Titanium Complexes
Kinetics and Catalysis. 1996. V.37. N1. P.35-40. WOS Scopus РИНЦ
Original:
Захаров И.И.
, Захаров В.А.
, Жидомиров Г.М.
Квантово-химическое исследование реакции присоединения ацетилена по связям Ti-H и Ti-CH3 в гидридных и алкильных комплексах титана
Кинетика и катализ. 1996. Т.37. №1. С.40-45. РИНЦ
Квантово-химическое исследование реакции присоединения ацетилена по связям Ti-H и Ti-CH3 в гидридных и алкильных комплексах титана
Кинетика и катализ. 1996. Т.37. №1. С.40-45. РИНЦ
Dates:
Submitted: | Oct 14, 1994 |
Identifiers:
Web of science | WOS:A1996TY56500006 |
Scopus | 2-s2.0-3042941054 |
Elibrary | 13245046 |
Chemical Abstracts | 1996:149018 |
Chemical Abstracts (print) | 124:203174 |