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Volumn 27, Issue 1, 2008, Pages 53-60

A deeper look into thiophene coordination prior to oxidative addition of the C-S bond to platinum(0): A computational study using DFT and MO methods

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR ORBITAL ANALYSES; POLARIZABLE CONTINUUM MODELS;

EID: 38749087930     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om700679j     Document Type: Article
Times cited : (25)

References (57)
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    • 2-C,C coordinated complexes, it is not likely that thiophene initially binds via its S-C σ bond, but instead through the more accessible sulfur lone pair or the C=C double bond.
    • 2-C,C coordinated complexes, it is not likely that thiophene initially binds via its S-C σ bond, but instead through the more accessible sulfur lone pair or the C=C double bond.
  • 44
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    • The IRC calculations done on this transition state show that it leads to rotation around the C=C double bond in the η2-C
    • 2-C,C coordinated thiophene.
    • C coordinated thiophene
  • 45
    • 38749136816 scopus 로고    scopus 로고
    • 3 carbon (327°).
    • 3 carbon (327°).
  • 46
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    • This model treats the solvent as a sphere of the appropriate size that is rolled over the surface of the molecule, with the dipole of the solvent interacting optimally to stabilize the molecule. Miertus, S, Scrocco, E, Tomasi, J Chem. Phys. 1981, 55, 117
    • This model treats the solvent as a sphere of the appropriate size that is rolled over the surface of the molecule, with the dipole of the solvent interacting optimally to stabilize the molecule. Miertus, S.; Scrocco, E.; Tomasi, J Chem. Phys. 1981, 55, 117.
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    • Gorelsky, S. I.; A, B. P.; Lever, J. Organomet. Chem. 2001, 635, 187-196.
    • (b) Gorelsky, S. I.; A, B. P.; Lever, J. Organomet. Chem. 2001, 635, 187-196.
  • 52
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    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, Jr, J. A, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keit
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; and Pople, J. A. Gaussian03; Gaussian, Inc.: Wallingford, CT, 2004.


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