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A Theoretical Approach towards Identification of External Electric Field Effect on (η5-C5H5)Me2Ta(η2-C6H4)

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Abstract

Quantum chemical investigation through MPW1PW91 DFT method are performed to analyze of the effect of external electric field on the structural, reactivity and electronic properties of (η5‑C5H5)Me2Ta(η2-C6H4) complex. Impacts of the external electric field on the different properties of this complex were examined over the electric field range of +0.01 to +0.11 a.u. According to the results, there are good correlations between the evaluated properties and strength of the external electric field. Furthermore, percentage compositions of the frontier orbitals in the absence and presence of the field were determined. Moreover, the bonding interaction that exist between (η5-C5Me5)TaMe2 fragment of the complex and the benzyne ligand was evaluated using quantum theory of atoms in molecules (QTAIM), electron localization function (ELF) and localized-orbital locator (LOL) analyses in presence and absence of the external electric field.

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REFERENCES

  1. C. E. Smith, T. D. Crawford, and D. Cremer, J. Chem. Phys. 122, 174309 (2005).

    Article  CAS  PubMed  Google Scholar 

  2. J. Grafenstein, A. M. Hjerpe, E. Kraka, and D. Cremer, J. Phys. Chem. A 104, 1748 (2000).

    Article  CAS  Google Scholar 

  3. W. Sander, Acc. Chem. Res 32, 669 (1999).

    Article  CAS  Google Scholar 

  4. Y. Shao, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 118, 4807 (2003).

    Article  CAS  Google Scholar 

  5. F. D. Proft, P. v. R. Schleyer, J. H. v. Lenthe, F. Stahl, and P. Geerlings, Chem. Eur. J. 8, 3402 (2002).

    Article  PubMed  Google Scholar 

  6. L. V. Slipchenko and A. I. Krylov, J. Chem. Phys. 117, 4694 (2002).

    Article  CAS  Google Scholar 

  7. H. Li and M.-B. Huang, Phys. Chem. Chem. Phys. 10, 5381 (2008).

    Article  CAS  PubMed  Google Scholar 

  8. H. Liu, S. Yang, I. Balteanu, O. P. Balaj, B. S. Fox-Beyer, M. K. Beyer, and V. E. Bondybey, Rapid Commun. Mass Spectrom. 18, 1479 (2004).

    Article  CAS  PubMed  Google Scholar 

  9. G. Wittig and F. Bickelhaupt, Chem. Ber. 91, 883 (1958).

    Article  CAS  Google Scholar 

  10. J. G. Andino, U. J. Kilgore, M. Pink, A. Ozarowski, J. Krzystek, J. Telser, M.-H. Baik, and D. J. Mindiola, Chem. Sci. 1, 351 (2010).

    Article  CAS  Google Scholar 

  11. M. A. Bennett and H. P. Schwemlein, Angew. Chem. Int. Ed. Engl. 28, 1296 (1989).

    Article  Google Scholar 

  12. R. P. Hughes, R. B. Laritchev, A. Williamson, C. D. Incarvito, L. N. Zakharov, and A. L. Rheingold, Organometallics 21, 4873 (2002).

    Article  CAS  Google Scholar 

  13. M. Retbøll, A. J. Edwards, A. D. Rae, A. C. Willis, M. A. Bennett, and E. Wenger, J. Am. Chem. Soc. 124, 8348 (2002).

    Article  CAS  PubMed  Google Scholar 

  14. V. B. Shur, E. G. Berkovitch, M. E. Vol’pin, B. Lorenz, and M. Wahren, J. Organomet. Chem. C 36, 228 (1982).

    Google Scholar 

  15. M. R. Churchill and W. J. Youngs, Inorg. Chem. 18, 1697 (1979).

    Article  CAS  Google Scholar 

  16. R. Ghiasi, F. Zafarniya, and S. Ketabi, Russ. J. Inorg. Chem. 62, 1371 (2017).

    Article  CAS  Google Scholar 

  17. T. D. Iordanov, J. L. Davis, A. E. Masunov, A. Levenson, O. V. Przhonska, and A. D. Kachkovski, Int. J. Quantum Chem. 109, 3592 (2009).

    Article  CAS  Google Scholar 

  18. B. Neog, N. Sarmah, R. Kar, and P. K. Bhattacharyya, Comput. Theor. Chem. 976, 60 (2011).

    Article  CAS  Google Scholar 

  19. P. K. Bhattacharyya, Comput. Theor. Chem. 1057, 43 (2015).

    Article  CAS  Google Scholar 

  20. E. Zahedi, M. Mozaffari, F.-S. Karimi, and A. Nouri, Can. J. Chem. 92, 317 (2014).

    Article  CAS  Google Scholar 

  21. K. H. Kramer and R. B. Bernstein, J. Chem. Phys. 40, 200 (1964).

    Article  CAS  Google Scholar 

  22. P. R. Brooks and M. E. Jones, J. Chem. Phys. 45, 3449 (1966).

    Article  CAS  Google Scholar 

  23. R. Parthasarathi, V. Subramanian, and P. K. Chattaraj, Chem. Phys. Lett. 382, 48 (2003).

    Article  CAS  Google Scholar 

  24. J. P. Cerón-Carrasco and D. Jacquemin, Phys. Chem. Chem. Phys. 15, 4548 (2013).

  25. A. K. Jissy and A. Datta, J. Phys. Chem. B 114, 15311 (2010).

    Article  CAS  PubMed  Google Scholar 

  26. R. Kar and S. Pal, in Chemical Reactivity: A Density Functional View, Ed. by P. K. Chattaraj (Taylor Fransis, CRC, Boca Raton, FL, 2008).

  27. M. K. Shamami and R. Ghiasi, J. Chin. Chem. Soc. 64, 651 (2017).

    Article  CAS  Google Scholar 

  28. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalman, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, et al., Gaussian 09 (Gaussian Inc., Wallingford, CT, 2009).

    Google Scholar 

  29. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).

    Article  CAS  Google Scholar 

  30. A. J. H. Wachters, J. Chem. Phys. 52, 1033 (1970).

    Article  CAS  Google Scholar 

  31. P. J. Hay, J. Chem. Phys. 66, 4377 (1977).

    Article  CAS  Google Scholar 

  32. A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980).

    Article  CAS  Google Scholar 

  33. D. Rappoport and F. Furche, J. Chem. Phys. 133, 134105 (2010).

    Article  CAS  PubMed  Google Scholar 

  34. D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, and H. Preuss, Theor. Chim. Acta 77, 123 (1990).

    Article  CAS  Google Scholar 

  35. C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998).

    Article  CAS  Google Scholar 

  36. N. M. O’Boyle, A. L. Tenderholt, and K. M. Langner, J. Comput. Chem. 29, 839 (2008).

    Article  CAS  PubMed  Google Scholar 

  37. T. Lu and F. Chen, J. Mol. Graphics. Model. 38, 314 (2012).

    Article  CAS  Google Scholar 

  38. L. Sobczyk, S. J. Grabowski, and T. M. Krygowski, Chem. Rev. 105, 3513 (2005).

    Article  CAS  PubMed  Google Scholar 

  39. R. F. W. Bader, C. F. Matta, and F. Cortés-Guzman, Organometallics 23, 6253 (2004).

    Article  CAS  Google Scholar 

  40. X. Fradera, M. A. Austen, and R. F. W. Bader, J. Phys. Chem. A 103, 304 (1999).

    Article  CAS  Google Scholar 

  41. R. F. W. Bader and D.-F. Fang, J. Chem. Theor. Comput. 1, 403 (2005).

    Article  CAS  Google Scholar 

  42. P. M. Mitrasinovic, Can. J. Chem. 81, 542 (2003).

    Article  CAS  Google Scholar 

  43. M. Palusiak, J. Organomet. Chem. 692, 3866 (2005).

    Article  CAS  Google Scholar 

  44. P. Macchi and A. Sironi, Coord. Chem. Rev. 239, 383 (2003).

    Article  CAS  Google Scholar 

  45. A. D. Becke and K. E. Edgecombe, J. Chem. Phys. 92, 5397 (1990).

    Article  CAS  Google Scholar 

  46. H. L. Schmider and A. D. Becke, J. Mol. Struct: THEOCHEM 527, 51 (2000).

    Article  CAS  Google Scholar 

  47. H. L. Schmider and A. D. Becke, J. Chem. Phys. 116, 3184 (2002).

    Article  CAS  Google Scholar 

  48. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).

    Article  CAS  Google Scholar 

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  1. Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran

    Zoherh Zandiyeh &  Reza Ghiasi

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  1. Zoherh Zandiyeh
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  2. Reza Ghiasi
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Correspondence to Reza Ghiasi.

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Zoherh Zandiyeh, Reza Ghiasi A Theoretical Approach towards Identification of External Electric Field Effect on (η5-C5H5)Me2Ta(η2-C6H4). Russ. J. Phys. Chem. 93, 482–487 (2019). https://doi.org/10.1134/S0036024419030294

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