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Volumn 122, Issue 27, 2000, Pages 6476-6487

A density functional study of ethene hydrogenation reactions catalyzed by titanocene complexes

Author keywords

[No Author keywords available]

Indexed keywords

ETHYLENE; TITANOCENE;

EID: 0039334757     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja991799l     Document Type: Article
Times cited : (6)

References (66)
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    • Kato, K.1    Kishimoto, Y.2    Kameda, T.3
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    • Zhang, Y.1    Liao, S.2    Xu, Y.3
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    • U.S. Patent 4,980,421, 1990
    • For example, see (a) Kishimoto, Y.; Morita, H. U.S. Patent 4,501,-857, 1985. (b) Kishimoto, Y.; Masubuchi, T. U.S. Patent 4,673,714, 1987. (c) Kato, K.; Kishimoto, Y.; Kameda, T. JP 01289805 A, 1989. (d) Zhang, Y.; Liao, S.; Xu, Y. J. Organomet. Chem. 1990, 382, 69. (e) Teramoto, T.; Goshima, K.; Takeuchi, M. U.S. Patent 4,980,421, 1990. (f) Hoxmeier, R. J. U.S. Patent 5,013,798, 1991. (g) Chamberlain, L. R.; Gibier, C. J. U.S. Patent 5,039,755, 1991. (h) Kato, K.; Kishimoto, Y. JP 04096904 A, 1990. (i) Kato, K.; Kishimoto, Y. JP 04096905 A, 1992. (j) Kitagawa, Y.; Hattori, Y. JP 04227648 A, 1992. (k) Goodwin, D. E. U.S. Patent 5,166,277, 1992. (l) Chamberlain, L. R. U.S. Patent 5,206,307, 1993. (m) Gibler, C J. U.S. Patent 5,334,566, 1994. (n) Willis, C. L. U.S. Patent 5,521,254, 1996. (o) Ferrer, M. D. P.; Calle, J. A. B. U.S. Patent 5,583,185, 1996. (p) Ko, Y. H.; Kim, H. C.; Cho, S. D. U.S. Patent 5,753,778, 1998. (q) Ko, Y. H.; Lee, J.-G.; Kim, J. Y. JP 112903471, 1999.
    • Teramoto, T.1    Goshima, K.2    Takeuchi, M.3
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    • U.S. Patent 5,013,798, 1991
    • For example, see (a) Kishimoto, Y.; Morita, H. U.S. Patent 4,501,-857, 1985. (b) Kishimoto, Y.; Masubuchi, T. U.S. Patent 4,673,714, 1987. (c) Kato, K.; Kishimoto, Y.; Kameda, T. JP 01289805 A, 1989. (d) Zhang, Y.; Liao, S.; Xu, Y. J. Organomet. Chem. 1990, 382, 69. (e) Teramoto, T.; Goshima, K.; Takeuchi, M. U.S. Patent 4,980,421, 1990. (f) Hoxmeier, R. J. U.S. Patent 5,013,798, 1991. (g) Chamberlain, L. R.; Gibier, C. J. U.S. Patent 5,039,755, 1991. (h) Kato, K.; Kishimoto, Y. JP 04096904 A, 1990. (i) Kato, K.; Kishimoto, Y. JP 04096905 A, 1992. (j) Kitagawa, Y.; Hattori, Y. JP 04227648 A, 1992. (k) Goodwin, D. E. U.S. Patent 5,166,277, 1992. (l) Chamberlain, L. R. U.S. Patent 5,206,307, 1993. (m) Gibler, C J. U.S. Patent 5,334,566, 1994. (n) Willis, C. L. U.S. Patent 5,521,254, 1996. (o) Ferrer, M. D. P.; Calle, J. A. B. U.S. Patent 5,583,185, 1996. (p) Ko, Y. H.; Kim, H. C.; Cho, S. D. U.S. Patent 5,753,778, 1998. (q) Ko, Y. H.; Lee, J.-G.; Kim, J. Y. JP 112903471, 1999.
    • Hoxmeier, R.J.1
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    • 12944256474 scopus 로고    scopus 로고
    • U.S. Patent 5,039,755, 1991
    • For example, see (a) Kishimoto, Y.; Morita, H. U.S. Patent 4,501,-857, 1985. (b) Kishimoto, Y.; Masubuchi, T. U.S. Patent 4,673,714, 1987. (c) Kato, K.; Kishimoto, Y.; Kameda, T. JP 01289805 A, 1989. (d) Zhang, Y.; Liao, S.; Xu, Y. J. Organomet. Chem. 1990, 382, 69. (e) Teramoto, T.; Goshima, K.; Takeuchi, M. U.S. Patent 4,980,421, 1990. (f) Hoxmeier, R. J. U.S. Patent 5,013,798, 1991. (g) Chamberlain, L. R.; Gibier, C. J. U.S. Patent 5,039,755, 1991. (h) Kato, K.; Kishimoto, Y. JP 04096904 A, 1990. (i) Kato, K.; Kishimoto, Y. JP 04096905 A, 1992. (j) Kitagawa, Y.; Hattori, Y. JP 04227648 A, 1992. (k) Goodwin, D. E. U.S. Patent 5,166,277, 1992. (l) Chamberlain, L. R. U.S. Patent 5,206,307, 1993. (m) Gibler, C J. U.S. Patent 5,334,566, 1994. (n) Willis, C. L. U.S. Patent 5,521,254, 1996. (o) Ferrer, M. D. P.; Calle, J. A. B. U.S. Patent 5,583,185, 1996. (p) Ko, Y. H.; Kim, H. C.; Cho, S. D. U.S. Patent 5,753,778, 1998. (q) Ko, Y. H.; Lee, J.-G.; Kim, J. Y. JP 112903471, 1999.
    • Chamberlain, L.R.1    Gibier, C.J.2
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    • For example, see (a) Kishimoto, Y.; Morita, H. U.S. Patent 4,501,-857, 1985. (b) Kishimoto, Y.; Masubuchi, T. U.S. Patent 4,673,714, 1987. (c) Kato, K.; Kishimoto, Y.; Kameda, T. JP 01289805 A, 1989. (d) Zhang, Y.; Liao, S.; Xu, Y. J. Organomet. Chem. 1990, 382, 69. (e) Teramoto, T.; Goshima, K.; Takeuchi, M. U.S. Patent 4,980,421, 1990. (f) Hoxmeier, R. J. U.S. Patent 5,013,798, 1991. (g) Chamberlain, L. R.; Gibier, C. J. U.S. Patent 5,039,755, 1991. (h) Kato, K.; Kishimoto, Y. JP 04096904 A, 1990. (i) Kato, K.; Kishimoto, Y. JP 04096905 A, 1992. (j) Kitagawa, Y.; Hattori, Y. JP 04227648 A, 1992. (k) Goodwin, D. E. U.S. Patent 5,166,277, 1992. (l) Chamberlain, L. R. U.S. Patent 5,206,307, 1993. (m) Gibler, C J. U.S. Patent 5,334,566, 1994. (n) Willis, C. L. U.S. Patent 5,521,254, 1996. (o) Ferrer, M. D. P.; Calle, J. A. B. U.S. Patent 5,583,185, 1996. (p) Ko, Y. H.; Kim, H. C.; Cho, S. D. U.S. Patent 5,753,778, 1998. (q) Ko, Y. H.; Lee, J.-G.; Kim, J. Y. JP 112903471, 1999.
    • Kato, K.1    Kishimoto, Y.2
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    • JP 04096905 A, 1992
    • For example, see (a) Kishimoto, Y.; Morita, H. U.S. Patent 4,501,-857, 1985. (b) Kishimoto, Y.; Masubuchi, T. U.S. Patent 4,673,714, 1987. (c) Kato, K.; Kishimoto, Y.; Kameda, T. JP 01289805 A, 1989. (d) Zhang, Y.; Liao, S.; Xu, Y. J. Organomet. Chem. 1990, 382, 69. (e) Teramoto, T.; Goshima, K.; Takeuchi, M. U.S. Patent 4,980,421, 1990. (f) Hoxmeier, R. J. U.S. Patent 5,013,798, 1991. (g) Chamberlain, L. R.; Gibier, C. J. U.S. Patent 5,039,755, 1991. (h) Kato, K.; Kishimoto, Y. JP 04096904 A, 1990. (i) Kato, K.; Kishimoto, Y. JP 04096905 A, 1992. (j) Kitagawa, Y.; Hattori, Y. JP 04227648 A, 1992. (k) Goodwin, D. E. U.S. Patent 5,166,277, 1992. (l) Chamberlain, L. R. U.S. Patent 5,206,307, 1993. (m) Gibler, C J. U.S. Patent 5,334,566, 1994. (n) Willis, C. L. U.S. Patent 5,521,254, 1996. (o) Ferrer, M. D. P.; Calle, J. A. B. U.S. Patent 5,583,185, 1996. (p) Ko, Y. H.; Kim, H. C.; Cho, S. D. U.S. Patent 5,753,778, 1998. (q) Ko, Y. H.; Lee, J.-G.; Kim, J. Y. JP 112903471, 1999.
    • Kato, K.1    Kishimoto, Y.2
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    • For example, see (a) Kishimoto, Y.; Morita, H. U.S. Patent 4,501,-857, 1985. (b) Kishimoto, Y.; Masubuchi, T. U.S. Patent 4,673,714, 1987. (c) Kato, K.; Kishimoto, Y.; Kameda, T. JP 01289805 A, 1989. (d) Zhang, Y.; Liao, S.; Xu, Y. J. Organomet. Chem. 1990, 382, 69. (e) Teramoto, T.; Goshima, K.; Takeuchi, M. U.S. Patent 4,980,421, 1990. (f) Hoxmeier, R. J. U.S. Patent 5,013,798, 1991. (g) Chamberlain, L. R.; Gibier, C. J. U.S. Patent 5,039,755, 1991. (h) Kato, K.; Kishimoto, Y. JP 04096904 A, 1990. (i) Kato, K.; Kishimoto, Y. JP 04096905 A, 1992. (j) Kitagawa, Y.; Hattori, Y. JP 04227648 A, 1992. (k) Goodwin, D. E. U.S. Patent 5,166,277, 1992. (l) Chamberlain, L. R. U.S. Patent 5,206,307, 1993. (m) Gibler, C J. U.S. Patent 5,334,566, 1994. (n) Willis, C. L. U.S. Patent 5,521,254, 1996. (o) Ferrer, M. D. P.; Calle, J. A. B. U.S. Patent 5,583,185, 1996. (p) Ko, Y. H.; Kim, H. C.; Cho, S. D. U.S. Patent 5,753,778, 1998. (q) Ko, Y. H.; Lee, J.-G.; Kim, J. Y. JP 112903471, 1999.
    • Kitagawa, Y.1    Hattori, Y.2
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    • For example, see (a) Kishimoto, Y.; Morita, H. U.S. Patent 4,501,-857, 1985. (b) Kishimoto, Y.; Masubuchi, T. U.S. Patent 4,673,714, 1987. (c) Kato, K.; Kishimoto, Y.; Kameda, T. JP 01289805 A, 1989. (d) Zhang, Y.; Liao, S.; Xu, Y. J. Organomet. Chem. 1990, 382, 69. (e) Teramoto, T.; Goshima, K.; Takeuchi, M. U.S. Patent 4,980,421, 1990. (f) Hoxmeier, R. J. U.S. Patent 5,013,798, 1991. (g) Chamberlain, L. R.; Gibier, C. J. U.S. Patent 5,039,755, 1991. (h) Kato, K.; Kishimoto, Y. JP 04096904 A, 1990. (i) Kato, K.; Kishimoto, Y. JP 04096905 A, 1992. (j) Kitagawa, Y.; Hattori, Y. JP 04227648 A, 1992. (k) Goodwin, D. E. U.S. Patent 5,166,277, 1992. (l) Chamberlain, L. R. U.S. Patent 5,206,307, 1993. (m) Gibler, C J. U.S. Patent 5,334,566, 1994. (n) Willis, C. L. U.S. Patent 5,521,254, 1996. (o) Ferrer, M. D. P.; Calle, J. A. B. U.S. Patent 5,583,185, 1996. (p) Ko, Y. H.; Kim, H. C.; Cho, S. D. U.S. Patent 5,753,778, 1998. (q) Ko, Y. H.; Lee, J.-G.; Kim, J. Y. JP 112903471, 1999.
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    • Chamberlain, L.R.1
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    • U.S. Patent 5,334,566, 1994
    • For example, see (a) Kishimoto, Y.; Morita, H. U.S. Patent 4,501,-857, 1985. (b) Kishimoto, Y.; Masubuchi, T. U.S. Patent 4,673,714, 1987. (c) Kato, K.; Kishimoto, Y.; Kameda, T. JP 01289805 A, 1989. (d) Zhang, Y.; Liao, S.; Xu, Y. J. Organomet. Chem. 1990, 382, 69. (e) Teramoto, T.; Goshima, K.; Takeuchi, M. U.S. Patent 4,980,421, 1990. (f) Hoxmeier, R. J. U.S. Patent 5,013,798, 1991. (g) Chamberlain, L. R.; Gibier, C. J. U.S. Patent 5,039,755, 1991. (h) Kato, K.; Kishimoto, Y. JP 04096904 A, 1990. (i) Kato, K.; Kishimoto, Y. JP 04096905 A, 1992. (j) Kitagawa, Y.; Hattori, Y. JP 04227648 A, 1992. (k) Goodwin, D. E. U.S. Patent 5,166,277, 1992. (l) Chamberlain, L. R. U.S. Patent 5,206,307, 1993. (m) Gibler, C J. U.S. Patent 5,334,566, 1994. (n) Willis, C. L. U.S. Patent 5,521,254, 1996. (o) Ferrer, M. D. P.; Calle, J. A. B. U.S. Patent 5,583,185, 1996. (p) Ko, Y. H.; Kim, H. C.; Cho, S. D. U.S. Patent 5,753,778, 1998. (q) Ko, Y. H.; Lee, J.-G.; Kim, J. Y. JP 112903471, 1999.
    • Gibler, C.J.1
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    • U.S. Patent 5,521,254, 1996
    • For example, see (a) Kishimoto, Y.; Morita, H. U.S. Patent 4,501,-857, 1985. (b) Kishimoto, Y.; Masubuchi, T. U.S. Patent 4,673,714, 1987. (c) Kato, K.; Kishimoto, Y.; Kameda, T. JP 01289805 A, 1989. (d) Zhang, Y.; Liao, S.; Xu, Y. J. Organomet. Chem. 1990, 382, 69. (e) Teramoto, T.; Goshima, K.; Takeuchi, M. U.S. Patent 4,980,421, 1990. (f) Hoxmeier, R. J. U.S. Patent 5,013,798, 1991. (g) Chamberlain, L. R.; Gibier, C. J. U.S. Patent 5,039,755, 1991. (h) Kato, K.; Kishimoto, Y. JP 04096904 A, 1990. (i) Kato, K.; Kishimoto, Y. JP 04096905 A, 1992. (j) Kitagawa, Y.; Hattori, Y. JP 04227648 A, 1992. (k) Goodwin, D. E. U.S. Patent 5,166,277, 1992. (l) Chamberlain, L. R. U.S. Patent 5,206,307, 1993. (m) Gibler, C J. U.S. Patent 5,334,566, 1994. (n) Willis, C. L. U.S. Patent 5,521,254, 1996. (o) Ferrer, M. D. P.; Calle, J. A. B. U.S. Patent 5,583,185, 1996. (p) Ko, Y. H.; Kim, H. C.; Cho, S. D. U.S. Patent 5,753,778, 1998. (q) Ko, Y. H.; Lee, J.-G.; Kim, J. Y. JP 112903471, 1999.
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    • For example, see (a) Kishimoto, Y.; Morita, H. U.S. Patent 4,501,-857, 1985. (b) Kishimoto, Y.; Masubuchi, T. U.S. Patent 4,673,714, 1987. (c) Kato, K.; Kishimoto, Y.; Kameda, T. JP 01289805 A, 1989. (d) Zhang, Y.; Liao, S.; Xu, Y. J. Organomet. Chem. 1990, 382, 69. (e) Teramoto, T.; Goshima, K.; Takeuchi, M. U.S. Patent 4,980,421, 1990. (f) Hoxmeier, R. J. U.S. Patent 5,013,798, 1991. (g) Chamberlain, L. R.; Gibier, C. J. U.S. Patent 5,039,755, 1991. (h) Kato, K.; Kishimoto, Y. JP 04096904 A, 1990. (i) Kato, K.; Kishimoto, Y. JP 04096905 A, 1992. (j) Kitagawa, Y.; Hattori, Y. JP 04227648 A, 1992. (k) Goodwin, D. E. U.S. Patent 5,166,277, 1992. (l) Chamberlain, L. R. U.S. Patent 5,206,307, 1993. (m) Gibler, C J. U.S. Patent 5,334,566, 1994. (n) Willis, C. L. U.S. Patent 5,521,254, 1996. (o) Ferrer, M. D. P.; Calle, J. A. B. U.S. Patent 5,583,185, 1996. (p) Ko, Y. H.; Kim, H. C.; Cho, S. D. U.S. Patent 5,753,778, 1998. (q) Ko, Y. H.; Lee, J.-G.; Kim, J. Y. JP 112903471, 1999.
    • Ferrer, M.D.P.1    Calle, J.A.B.2
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    • (1998) The 1998 Nobel Prize in Chemistry
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    • note
    • 2Ti (singlet) between medium and fine grids at the geometry optimized with medium grid was about 0.5 kcal/mol.
  • 46
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    • note
    • B3PW91/AE2s calculations of the barrier height for reaction 4A are very similar to B3PW91/AE3pns calculations, and yet the former calculations take less computation time.


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