LOGIN TO YOUR ACCOUNT

Username
Password
Remember Me
Or use your Academic/Social account:

CREATE AN ACCOUNT

Or use your Academic/Social account:

Congratulations!

You have just completed your registration at OpenAire.

Before you can login to the site, you will need to activate your account. An e-mail will be sent to you with the proper instructions.

Important!

Please note that this site is currently undergoing Beta testing.
Any new content you create is not guaranteed to be present to the final version of the site upon release.

Thank you for your patience,
OpenAire Dev Team.

Close This Message

CREATE AN ACCOUNT

Name:
Username:
Password:
Verify Password:
E-mail:
Verify E-mail:
*All Fields Are Required.
Please Verify You Are Human:
fbtwitterlinkedinvimeoflicker grey 14rssslideshare1
Robinson, Luke; Cooke, David J.; Elliott, Paul I. (2011)
Publisher: Elsevier
Languages: English
Types: Article
Subjects: QD
The donor properties of a series of tripodal mixed N-donor/carbene ligands derived through sequential alkylation of hydrotris(1,2,4-triazolyl)borate have been investigated by density functional theory (DFT) methods. The structures of complexes of the form [Mo(L)(CO)3]- were optimized (L = [HB(1,2,4-triazolyl)n(1,2,4-triazol-5-ylidene)3-n]- (n = 0 – 3), hydrotris(pyrazolyl)borate, hydrotris(3,5-dimethylpyrazolyl)borate and hydrotris(imidazol-2-ylidene)borate) and nuCO frequencies for these complexes and partial charges of their Mo(CO)3 fragments were determined. Results show that ligand donation is highly tunable when compared to similar experimentally known ligands with a shift in the symmetric nuCO stretching mode of -39 cm -1 on going from the tris(1,2,4-triazolyl)borate complexes to that of the triscarbene hydrotris(1,2,4-triazol-5-ylidene) and an increase in partial charge (distributed multipole analysis) of the Mo(CO)3 fragment from -0.23 to -0.48.
  • The results below are discovered through our pilot algorithms. Let us know how we are doing!

    • [1] S. Trofimenko, J. Am. Chem. Soc., 88 (1966) 1842.
    • [2] S. Trofimenko, J. Am. Chem. Soc., 89 (1967) 3170.
    • [3] S. Trofimenko, J. Chem. Ed., 82 (2005) 1715.
    • [4] E. T. Papish, T. M. Donahue, K. R. Wells, G. P. A. Yap, Dalton Trans., (2008) 2923.
    • [5] F. E. Jernigan III, N. A. Sieracki, M. T. Taylor, A. S. Jenkins, S. E. Engel, B. W. Rowe, F. A. Jove, G. P. A. Yap, E. T. Papish, G. M. Ferrence, Inorg. Chem., 46 (2007) 360.
    • [6] I. T. Macleod, E. R. T. Tiekink, C. G. Young, J. Organomet. Chem., 506 (1996) 301.
    • [7] K.-B. Shiu, J. Y. Lee, Y. Wang, S.-L. Wang, F.-L. Liao, J. Organomet. Chem., 453 (1993) 211.
    • [8] M. Casarin, L. Pandolfo, A. Vittadini, Phys. Chem. Chem. Phys., 11 (2009) 94.
    • [9] A. J. Arguengo, R. L. Harlow, M. Kline, J. Am. Chem. Soc., 113 (1991) 361.
    • [10] F. E. Hahn, M. C. Jahnke, Angew. Chem. Int. Ed., 47 (2008) 3122.
    • [11] R. Frankel, C. Birg, U. Kernbach, T. Habereder, H. Noth, W. P. Fehlhammer, Angew. Chem. Int. Ed., 40 (2001) 1907.
    • [12] R. Frankel, U. Kernbach, M. Bakola-Christianopoulou, U. Plaia, M. Suter, W. Ponikwar, H. Noth, C. Moinet, W. P. Fehlhammer, J. Organomet. Chem., 617-618 (2001) 530.
    • [13] A. Biffis, G. G. Lobbia, G. Papini, M. Pellei, C. Santini, E. Scattolin, C. Tubaro, J. Organomet. Chem., 693 (2008) 3760.
    • [14] R. E. Cowley, R. P. Bontchev, E. N. Duesler, J. M. Smith, Inorg. Chem., 45 (2006) 9771.
    • [15] J. A. Mata, M. Poyatos, E. Peris, Coord. Chem. Rev., 251 (2007) 841.
    • [16] A. P. Forshaw, R. P. Bontchev, J. M. Smith, Inorg. Chem., 46 (2007) 3792.
    • [17] J. M. Smith, Comm. Inorg. Chem., 29 (2008) 189.
    • [18] I. Nieto, F. Cervantes-Lee, J. M. Smith, Chem. Commun., (2005) 3811.
    • [19] D. Enders, K. Breuer, G. Raabe, J. Runsink, J. H. Teles, J.-H. Melder, S. Ebel, S. Brode, Angew. Chem. Int. Ed., 34 (1995) 1021.
    • [20] G. Papini, G. Bandoli, A. Dolmella, G. G. Lobbia, M. Pellei, C. Santini, Inorg. Chem. Commun., 11 (2008) 1103.
    • [21] D. G. Gusev, Organometallics, 28 (2009) 763.
    • [22] D. G. Gusev, Organometallics, 28 (2009) 6458.
    • [23] R. Tonner, G. Frenking, Organometallics, 28 (2009) 3901.
    • [24] D. Andrae, U. Haussermann, M. Dolg, H. Stoll, H. Preuss, Theo. Chim. Acta., 77 (1990) 123.
    • [25] R. Krishnan, J. S. Binkley, R. Seeger, J. A. Pople, J. Chem. Phys., 72 (1980) 650.
    • [26] P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch, J. Phys. Chem., 98 (1994) 11623.
    • [27] M. F. Guest, I. J. Bush, H. J. J. van Dam, P. Sherwood, J. M. H. Thomas, J. H. van Lenthe, R. W. A. Havenith, J. Kendrick, Mol. Phys., 103 (2005) 719.
    • [28] D. M. Tellers, S. J. Skoog, R. G. Bergman, T. B. Gunnoe, W. D. Harman, Organometallics, 19 (2000) 2428.
    • 29 R. A. Kelly III, H. Clavier, S. Giudice, N. M. Scott, E. D. Stevens, J. Bordner, I. Samardjiev, C. D. Hoff, L. Cavallo, S. P. Nolan, Organometallics, 2008, 27, 202.
  • No related research data.
  • No similar publications.

Share - Bookmark

Cite this article