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QUANTUM-CHEMICAL INVESTIGATION OF THE COMPLEXATION OF TITANOCENE DICHLORIDE WITH C20 AND M+@C20 (M+ = Li, Na, K) CAGES

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Abstract

In this study, the interaction of titanocene dichloride with C20 and M+@C20 (M+ = Li+, Na+, K+) cages is investigated using quantum mechanical methods. The M06-2X functional and the 6-311G(d,p) basis set are applied in these calculations. The bonding interactions between the C20 and M+@C20 clusters with the titanocene dichloride complex are examined through the energy decomposition analysis. The charge transfer between fragments is illustrated by the electrophilicity-based charge transfer (ECT). Also, the thermodynamic parameters of these interactions are calculated. Finally, the quantum theory of atoms in molecules analysis is used to assess BCP(C–Cl) within the C20 and M+@C20… titanocene dichloride complexes.

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REFERENCES

  1. P. Koepf-Maier and H. Koepf. Chem. Rev., 1987, 87, 1137.

  2. P. Köpf-Maier, H. Köpf. In: Bioinorganic Chemistry. Structure and Bonding, vol. 70. Springer: Berlin, Heidelberg, 1988, 103.

  3. M. J. Clarke, F. Zhu, and D. R. Frasca. Chem. Rev., 1999, 99, 2511.

  4. M. L. McLaughlin, J. M. Cronan, T. R. Schaller, and R. D. Snelling. J. Am. Chem. Soc., 1990, 112, 8949.

  5. M. M. Harding, G. J. Harden, and L. D. Field. FEBS Lett., 1993, 322, 291.

  6. J. H. Murray and M. M. Harding. J. Med. Chem., 1994, 37, 1936.

  7. X. Chen and L. Zhou. J. Mol. Struct.: THEOCHEM, 2010, 940, 45.

  8. O. R. Allen, L. Croll, A. L. Gott, R. J. Knox, and P. C. McGowan. Organometals, 2004, 23, 288.

  9. J. R. Boyles, M. C. Baird, B. G. Campling, and N. Jain. J. Inorg. Biochem., 2011, 84, 159.

  10. P. W. Causey and M. C. Baird. Organometals, 2004, 4486.

  11. R. Teuber, R. Köppe, G. Linti, and M. Tacke. J. Organomet. Chem., 1997, 545–546, 105.

  12. S. Fox, J. P. Dunne, D. Dronskowski, D. Schmitz, and M. Tacke. Eur. J. Inorg. Chem., 2002, 3039.

  13. F.-J. K. Rehmann, L. P. Cuffe, O. Mendoza, D. K. Rai, N. Sweeney, K. Strohfeldt, W. M. Gallagher, and M. Tacke. Appl. Organomet. Chem., 2005, 19, 293.

  14. K. M. Kane, P. J. Shapiro, V. A. R. Cubbon, and A. L. Rheingold. Organometals, 1997, 16, 4567.

  15. M. Tacke, L. T. Allen, L. Cuffe, W. M. Gallagher, Y. Lou, O. Mendoza, H. Müller-Bunz, F.-J. K. Rehmann, and N. Sweeney. J. Organomet. Chem., 2004, 689, 2242.

  16. A. K. Friesen, Theor. Chem. Acc., 2019, 138, 54.

  17. E. J. Bylaska, P. R. Taylor, R. Kawai, and J. H. Weare. J. Phys. Chem. A, 1996, 100, 6966.

  18. J. C. Grossman, L. Mitas, and K. Raghavachari. Phys. Rev. Lett., 1995, 750, 3870.

  19. J. M. L. Martin, J. El-Yazal, and J.-P. François. Chem. Phys. Lett., 1996, 248, 345.

  20. S. Sokolova, A. Luchow, and J. B. Anderson. Chem. Phys. Lett., 2000, 323, 229.

  21. R. Taylor, E. Bylaska, J. H. Weare, and R. Kawai. Chem. Phys. Lett., 1995, 235, 558.

  22. Z. Wang, P. Day, and R. Pachte. Chem. Phys. Lett., 1996, 248, 121.

  23. C. Zhanga, W. Sun, and Z. Caob. J. Chem. Phys., 2007, 126, 144306.

  24. M. Z. Kassaee, F. Buazar, and M. Koohi. J. Mol. Struct.: THEOCHEM, 2010, 940, 19.

  25. R. Ghiasi and M. Z. Fashami. J. Theor. Comput. Chem., 2014, 13, 1450041-1.

  26. H. Alavi and R. Ghiasi. J. Struct. Chem., 2017, 58, 30.

  27. H. Prinzbach, A. Weiler, P. Landenberger, F. Wahl, J. Worth, L. T. Scott, M. D. Gelmont, D. Olevano, and B. V. Issendorff. Nature, 2000, 407, 60.

  28. Z. Chen, T. Heine, H. Jiao, A. Hirsch, W. Thiel, and P. v. R. Schleyer. Chem. Eur. J., 2004, 10, 963.

  29. J. Luo, L. M. Peng, Z. Q. Xue, and J. L. Wu. J. Chem. Phys., 2004, 120, 7998.

  30. D. Zeng, H. Wang, B. Wang, and J. G. Hou. Appl. Phys. Lett., 2000, 77, 3595.

  31. D. S. Sabirov and E. Ōsawa. J. Chem. Inf. Model., 2015, 55, 1576.

  32. A. Yi-Peng, Y. Chuan-Lu, W. Mei-Shan, M. Xiao-Guang, and W. De-Hua. Chin. Phys. B, 2010, 19, 113402.

  33. M. Gonzalez, S. LujanKyle, and A. Beran. Comput. Theor. Chem., 2017, 1119, 32.

  34. M. Soleymani. J. Struct. Chem., 2019, 60, 524.

  35. F. Molani and M. Askari. J. Struct. Chem., 2017, 58, 657.

  36. A. A. Tukhbatullina, I. S. Shepelevich, and D. S. Sabirov. Fullerenes, Nanotubes, Carbon Nanostruct., 2017, 25, 71.

  37. F. R. Nikmaram. J. Struct. Chem., 2016, 57, 614.

  38. H. Ghanbari, B. G. Cousins, and A. M. Seifalian. Macromol. Rapid Commun., 2011, 32, 1032.

  39. E. Borowiak-Palen, E. Mendoza, A. Bachmatiuk, M. H. Rummeli, T. Gemming, J. Nogues, V. Skumryev, R. J. Kalenczuk, T. Pichler, and S. R. P. Silva. Chem. Phys. Lett., 2006, 421, 1.

  40. A. N. Khlobystov, D. A. Britz, and G. A. D. Briggs. Acc. Chem. Res., 2005, 38, 901.

  41. K. Yanagi, Y. Miyata, and H. Kataura. Adv. Mater., 2006, 18, 437.

  42. S. A. Houston, N. S. Venkataramanan, A. A. Suvitha, and N. J. Wheate. Aust. J. Chem., 2016, 69, 1124.

  43. Z. Kazemi, R. Ghiasi, and S. Jamehbozorgi. J. Struct. Chem., 2018, 59.

  44. 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, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox. Revision A.02. Gaussian: Wallingford CT, 2009.

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

  46. A. J. H. Wachters. J. Chem. Phys., 1970, 52, 1033.

  47. P. J. Hay. J. Chem. Phys., 1977, 66, 4377.

  48. A. D. McLean and G. S. Chandler. J. Chem. Phys., 1980, 72, 5639.

  49. Y. Zhao and D. G. Truhla. J. Phys. Chem. A, 2006, 110, 5121.

  50. T. Lu and F. Chen. J. Mol. Graphics Modell., 2012, 38, 314.

  51. N. M. O′Boyle, A. L. Tenderholt, and K. M. Langer. J. Comput. Chem., 2008, 29, 839.

  52. T. A. Keith. AIMAll. Version 17.01.25. Overland Park KS: TK Gristmill Software, 2017. http://aim.tkgristmill.com/.

  53. T. Lu and F. Chen. J. Comput. Chem., 2012, 33, 580.

  54. T. Lu and F. Chen. J. Mol. Graphics Modell., 2012, 38, 314.

  55. J. Padmanabhan, R. Parthasarathi, V. Subramanian, and P. K. Chattaraj. J. Phys. Chem. A, 2007, 111, 1358.

  56. R. G. Pearson. J. Org. Chem., 1989, 54, 1430.

  57. R. G. Parr and R. G. Pearson. J. Am. Chem. Soc., 1983, 105, 7512.

  58. P. Geerlings, F. D. Proft, and W. Langenaeker. Chem. Rev., 2003, 103, 1793.

  59. R. G. Parr, L. V. Szentpály, and S. Liu. J. Am. Chem. Soc., 1999, 121, 1922.

  60. R. G. Parr and W. Yang. Density Functional Theory of Atoms and Molecules. Oxford University Press: Oxford, New York, 1989.

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

  62. R. F. W. Bader and C. F. Matta, F. Corte′s-Guzman. Organometallics, 2004, 23, 6253.

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

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

  65. P. M. Mitrasinovic. Can. J. Chem., 2003, 81, 542.

  66. F. Lu, X. Li, Z. Sun, Y. Zeng, and L. Meng. Dalton Trans., 2015, 44, 14092.

  67. T. Lu and F. Chen. J. Phys. Chem. A, 2013, 117, 3100.

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Authors and Affiliations

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

    R. Ghiasi

  2. Department of Chemistry, Faculty of Basic Science, Arak Branch, Islamic Azad University, Arak, Iran

    M. Rahimi

  3. Department of Chemistry, Faculty of Basic Science, Yadegar-Emam Branch, Islamic Azad University, Rey, Tehran, Iran

    R. Ahmadi

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  1. R. Ghiasi
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  2. M. Rahimi
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Correspondence to R. Ghiasi.

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Ghiasi, R., Rahimi, M. & Ahmadi, R. QUANTUM-CHEMICAL INVESTIGATION OF THE COMPLEXATION OF TITANOCENE DICHLORIDE WITH C20 AND M+@C20 (M+ = Li, Na, K) CAGES. J Struct Chem 61, 1681–1690 (2020). https://doi.org/10.1134/S0022476620110025

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  • DOI: https://doi.org/10.1134/S0022476620110025

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