Synthesis, X-ray studies, spectroscopic characterization and DFT calculations of p-tolylimido rhenium(V) complexes bearing an imidazole-based ligand

Polyhedron

Volumn 30, Issue 1, 2011, Pages 142-153

  MacHura, B ^a   Wolff, M ^a   Gryca, I ^a  

^a UNIVERSITY OF SILESIA   (Poland)

Author keywords

2 (2 Hydroxyphenyl) 1H benzimidazole; DFT and TDDFT calculations; Electronic structure; NBO analysis; Rhenium imido complexes; X ray

Indexed keywords

CHELATION; DENSITY FUNCTIONAL THEORY; RHENIUM COMPOUNDS; SPECTROSCOPIC ANALYSIS; SYNTHESIS (CHEMICAL); ULTRAVIOLET VISIBLE SPECTROSCOPY; X RAY CRYSTALLOGRAPHY;

1H-BENZIMIDAZOLES; 2-(2-HYDROXYPHENYL)-1H-BENZIMIDAZOLE; DENSITY-FUNCTIONAL THEORY CALCULATIONS; ELECTRONIC.STRUCTURE; IMIDO COMPLEXES; NBO ANALYSIS; RHENIA IMIDO COMPLEX; SPECTROSCOPIC CHARACTERIZATION; TDDFT CALCULATIONS; X-RAY STUDIES;

ELECTRONIC STRUCTURE;

EID: 78650816968     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.poly.2010.10.002     Document Type: Article

References (56)

1. M. Tadokoro, and K. Nakasuji Coord. Chem. Rev. 198 2000 205
2. Y. Sunatsuki, Y. Motoda, and N. Matsumoto Coord. Chem. Rev. 226 2002 199
3. R. Rowan, T. Tallon, A.M. Sheahan, R. Curran, M. McCann, K. Kavanagh, M. Devereux, and V. McKee Polyhedron 25 2006 1771
4. Y.-M. Fu, Y.-H. Zhao, Y.-Q. Lan, Y. Wang, Y.-Q. Qiu, K.-Z. Shao, and Z.-M. Su Inorg. Chem. Commun. 10 2007 720
5. T. Higa a, M. Moriya, Y. Shimazaki, T. Yajima, F. Tani, S. Karasawa, M. Nakano, Y. Naruta, and O. Yamauchi Inorg. Chim. Acta 360 2007 3304
6. P. Deschamps, P.P. Kulkarni, M. Gautam-Basak, and B. Sarkar Coord. Chem. Rev. 249 2005 895
7. O. Szilágyi, K. Ösz, K. Várnagy, D. Sanna, H. Süli-Vargha, I. Sóvágó, and G. Micera Polyhedron 25 2006 3173
8. K. Várnagy, I. Sóvágó, H. Süli-Vargha, D. Sanna, and G. Micera J. Inorg. Biochem. 81 2000 35
9. I. Török, P. Surdy, A. Rockenbauer, L. Korecz Jr., G.J.A.A. Koolhaas, and T. Gajda J. Inorg. Biochem. 71 1998 7
10. K. Ösz, K. Várnagy, H. Süli-Vargha, A. Csámpay, D. Sanna, G. Micera, and I. Sóvágó J. Inorg. Biochem. 98 2004 24
11. W. Volkert, W.F. Goeckeler, G.J. Ehrhardt, and A.R. Ketring J. Nucl. Med. 32 1991 174
12. B. Coutinho, D. Dawson, J.R. Dilworth, J.R. Miller, M. Rosser, C.M. Archer, J.D. Kelly, in: M. Nicolini, G. Bandoli, U. Mazzi, S.G. Editoriali (Eds.), Technetium and Rhenium in Chemistry and Nuclear Medicine, vol. 3, Padova, 1995.
13. B. Machura, M. Wolff, J. Kusz, and R. Kruszynski Polyhedron 28 2009 2949
14. C.J. Cramer, and D.G. Truhlar Phys. Chem. Chem. Phys. 11 2009 10757
15. W. Koch, and M.C. Holthausen A Chemist's Guide to Density Functional Theory 2000 Wiley-VCH
16. J. Chatt, J.D. Garforth, N.P. Johnson, and G.A. Rowe J. Chem. Soc. 1964 1012
17. crysalis red, Oxford Diffraction Ltd., Version 1.171.33.46, 2009.
18. G.M. Sheldrick Acta Crystallogr., Sect. A 64 2008 112
19. Gaussian 03, Revision D.01, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, 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, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian, Inc., Wallingford CT, 2004.
20. A.D. Becke J. Chem. Phys. 98 1993 5648
21. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
22. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299
23. K. Eichkorn, F. Weigend, O. Treutler, and R. Ahlrichs Theor. Chem. Acc. 97 1997 119
24. W.J. Hehre, R. Ditchfield, and J.A. Pople J. Chem. Phys. 56 1972 2257
25. P.C. Hariharan, and J.A. Pople Theor. Chim. Acta 28 1973 213
26. M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. DeFrees, and J.A. Pople J. Chem. Phys. 77 1982 3654
27. T. Clark, J. Chandrasekhar, and P.V.R. Schleyer J. Comput. Chem. 4 1983 294
28. R. Krishnam, J.S. Binkley, R. Seeger, and J.A. Pople J. Chem. Phys. 72 1980 650
29. P.M.W. Gill, B.G. Johnson, J.A. Pople, and M.J. Frisch Chem. Phys. Lett. 197 1992 499
30. M.E. Casida J.M. Seminario, Recent Developments and Applications in Modern Density Functional Theory Theoretical and Computational Chemistry vol. 4 1996 Elsevier Amsterdam
31. M.T. Cances, B. Mennucci, and J. Tomasi J. Chem. Phys. 107 1997 3032
32. M. Cossi, V. Barone, B. Mennucci, and J. Tomasi Chem. Phys. Lett. 286 1998 253
33. B. Mennucci, and J. Tomasi J. Chem. Phys. 106 1997 5151
34. M. Cossi, G. Scalmani, N. Rega, and V. Barone J. Chem. Phys. 117 2002 43
35. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO Version 3.1.
36. B. Machura, and R. Kruszynski Polyhedron 26 2007 3686
37. B. Machura, and J. Kusz Polyhedron 27 2008 187
38. B. Machura, R. Kruszynski, and J. Kusz Polyhedron 27 2008 1679
39. A. Sachse, N.C. Mösch-Zanetti, G. Lyashenko, J.W. Wielandt, K. Most, J. Magull, F. Dall'Antonia, A. Pal, and R. Herbst-Irmer Inorg. Chem. 46 2007 7126
40. R. Rossi, A. Marchi, A. Duatti, L. Magon, U. Casellato, R. Graziani, and G. Polizzotti Inorg. Chim. Acta 90 1984 121
41. V.M. Bereau, S.I. Khan, and M.M. Abu-Omar Inorg. Chem. 40 2001 6767
42. K. Nakamoto Infrared and Raman Spectra of Inorganic and Coordination Compounds fourth ed. 1986 Wiley-Interscience New York
43. L. Wei, J. Zubieta, and J.W. Babich Inorg. Chem. 43 2004 6445
44. G. Bandoli, T.I.A. Gerber, J. Perils, and J.G.H. du Preez Inorg. Chim. Acta 278 1998 96
45. I. Booysen, T.I.A. Gerber, E. Hosten, and P. Mayer J. Coord. Chem. 60 2007 1749
46. J.B. Arterburn, K.V. Rao, D.M. Goreham, M.V. Valenzuela, M.S. Holguin, K.A. Hall, K.C. Ott, and J.C. Bryan Organometallics 19 2000 1789
47. G. Bandoli, A. Dolmella, T.I.A. Gerber, J. Perils, and J.G.H. du Preez Bull. Chem. Soc. Ethiop. 16 2002 149
48. T.I.A. Gerber, D.G. Luzipo, and P. Mayer J. Coord. Chem. 59 2006 1515
49. J.B. Arterburn, I.M. Fogarty, K.A. Hall, K.C. Ott, and J.C. Bryan Angew. Chem., Int. Ed. 35 1996 2877
50. B. Machura, R. Kruszynski, and M. Jaworska Polyhedron 24 2005 1454
51. G.A. Jeffrey, and W. Saenger Hydrogen Bonding in Biological Structures 1994 Springer Verlag
52. G.R. Desiraju, and T. Steiner The Weak Hydrogen Bond in Structural Chemistry and Biology 1999 Oxford University Press
53. S.R. Flechter, and A.C. Skapski J. Chem. Soc., Dalton Trans. 1972 1073
54. F.H. Allen Acta Crystallogr., Sect. B 58 2002 380
55. E. Reed, L.A. Curtiss, and F. Weinhold Chem. Rev. 88 1988 899
56. M.L. Kuznetsov, and A.J.L. Pombeiro J. Chem. Soc., Dalton Trans. 2003 738