INFLUENCE OF SOLVENT AND ELECTRIC FIELD ON THE STRUCTURE AND IR,31P NMR SPECTROSCOPIC PROPERTIES OF A TITANOCENE-BENZYNE COMPLEX
Abstract
The effect of solvent on the structural, frontier orbital energies, global density-based descriptors, vibrational frequencies, and31P NMR chemical shifts was examined for the syn-Cp2Ti(h2-C6H4-2-OMe)(PMe3) complex by the self-consistent reaction field theory (SCRF) based on the polarizable continuum model (PCM). The studied spectroscopic parameters were correlated with the Kirkwood-Bauer-Magat equation (KBM). Also, the response of the global density-based descriptors (chemical potential and hardness) in the presence of external electric field was studied. EDA, QTAIM, ELF, LOL, and NBO analyses were used for illustration of the Ti-C bond in this complex.
About the Authors
M. . Rezazadeh
Arak branch, Islamic Azad University
Russian Federation
Russian Federation
R. . Ghiasi
East Tehran Branch, Islamic Azad University
Russian Federation
Russian Federation
S. . Jamehbozorgi
Hamedan Branch, Islamic Azad University
Russian Federation
Russian Federation
References
1. Y. Shao, M. Head-Gordon, A. I. Krylov, J. Chem. Phys., 118, 4807 (2003).
2. F. D. Proft, P. v. R. Schleyer, J. H. v. Lenthe, F. Stahl, P. Geerlings, Chem. Eur. J., 8, 3402 (2002).
3. C. E. Smith, T. D. Crawford, D. Cremer, J. Chem. Phys., 122, 174309 (2005).
4. L. V. Slipchenko, A. I. Krylov, J. Chem. Phys., 117, 4694 (2002).
5. H. Li, M.-B. Huang, Phys. Chem. Chem. Phys., 10, 5381 (2008).
6. H. Liu, S. Yang, I. Balteanu, O. P. Balaj, B. S. Fox-Beyer, M. K. Beyer, V. E. Bondybey, Rapid Commun. Mass Spectrom., 18, 1479 (2004).
7. J. Grafenstein, A. M. Hjerpe, E. Kraka, D. Cremer, J. Phys. Chem. A, 104, 1748 (2000).
8. W. Sander, Acc. Chem. Res., 32, 669 (1999).
9. G. Wittig, F. Bickelhaupt, Chem. Ber., 91, 883 (1958).
10. J. G. Andino, U. J. Kilgore, M. Pink, A. Ozarowski, J. Krzystek, J. Telser, M.-H. Baik, D. J. Mindiola, Chem. Sci., 1, 351 (2010).
11. M. A. Bennett, H. P. Schwemlein, Angew. Chem. Int. Ed. EngI. , 28, 1296 (1989).
12. R. P. Hughes, R. B. Laritchev, A. Williamson, C. D. Incarvito, L. N. Zakharov, A. L. Rheingold, Organometallics, 21, 4873 (2002).
13. M. Retbøll, A. J. Edwards, A. D. Rae, A. C. Willis, M. A. Bennett, E. Wenger, J. Am. Chem. Soc., 124, 8348 (2002). 513-9
14. V. B. Shur, E. G. Berkovitch, M. E. Vol’pin, B. Lorenz, M. Wahren, J. Organomet. Chem., 36, 228 (1982).
15. R. Ghiasi, H. Pasdar, Z. Ghaffarpour, Phys. Chem.: An Indian J., 8, 119 (2013).
16. J. Cdmpora, S. L. Buchwa, Organometallics, 12, 4182 (1993).
17. P. Selvarengan, P. Kolandaivel, J. Mol. Struct: THEOCHEM, 617, 99 (2002).
18. S. B. Allin, T. M.Leslie, R. S. Lumpkin, Chem. Mater., 8, 428 (1996).
19. A. J. A. Aquino, D. Tunega, G. Haberhauer, M. H. Gerzabek, H. Lischka, J Phys Chem A, 106, 1862 (2002).
20. Gaussian 09 (Version Revision A.02). Wallingford CT, Gaussian, Inc. (2009).
21. P. J. Hay, J. Chem. Phys., 66, 4377 (1977).
22. R. Krishnan, J. S. Binkley, R. Seeger, J. A. Pople, J. Chem. Phys., 72, 650 (1980).
23. A. D. McLean, G. S. Chandler, J. Chem. Phys., 72, 5639 (1980).
24. A. J. H. Wachters, J. Chem. Phys., 52, 1033 (1970).
25. D. Rappoport, F. Furche, J. Chem. Phys., 133, 134105 (2010).
26. K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, T. L. Windus, J. Chem. Inform. Model., 47, 1045 (2007).
27. D. Feller, J. Comp. Chem., 17, 1571 (1996).
28. C. Adamo, V. Barone, J. Chem. Phys., 108, 664 (1998).
29. J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev., 105, 2999 (2005).
30. N. M. O’Boyle, A. L. Tenderholt, K. M. Langner, J. Comp. Chem, 29, 839 (2008).
31. W. Kutzelnigg, U. Fleischer, M. Schindler, Al-Cl: The IGLO-Method: Ab Initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities, 23, Springer-Verlag, Heidelberg (1990).
32. T. Lu, F. Chen, J. Mol. Graphics Model, 38, 314 (2012).
33. A. E. Reed, L. A. Curtiss, F. Weinhold, Chem. Rev., 88, 899 (1988).
34. L. Sobczyk, S. J. Grabowski, T. M. Krygowski, Chem. Rev., 105, 3513 (2005).
35. R. F. W. Bader, C. F. Matta, F. Corte´s-Guzman, Organometallics, 23, 6253 (2004).
36. X. Fradera, M. A. Austen, R. F. W. Bader, J. Phys. Chem. A, 103, 304 (1999).
37. R. F. W. Bader, D.-F. Fang, J. Chem. Theor. Comput., 1, 403 (2005).
38. P. M. Mitrasinovic, Can. J. Chem., 81, 542 (2003).
39. M. Palusiak, J. Organometallic. Chem., 692, 3866 (2005).
40. P. Macchi, A. Sironi, Coord. Chem. Rev., 239, 383 (2003).
Review
For citations:
Rezazadeh M., Ghiasi R., Jamehbozorgi S. INFLUENCE OF SOLVENT AND ELECTRIC FIELD ON THE STRUCTURE AND IR,31P NMR SPECTROSCOPIC PROPERTIES OF A TITANOCENE-BENZYNE COMPLEX. Zhurnal Prikladnoii Spektroskopii. 2018;85(3):513(1)-513(9). (In Russ.)
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