Structural, spectral, electric-field-induced second harmonic, and theoretical study of Ni(II), Cu(II), Zn(II), and VO(II) complexes with [N 2O2] unsymmetrical Schiff bases of S- methylisothiosemicarbazide derivatives

Inorganic Chemistry

Volumn 46, Issue 3, 2007, Pages 884-895

  Gradinaru, Julieta ^a   Forni, Alessandra ^b   Druta, Vadim ^a   Tessore, Francesca ^c   Zecchin, Sandro ^b   Quici, Silvio ^b   Garbalau, Nicolae ^a  

^a INSTITUTE OF CHEMISTRY   (Moldova)

^b CNR   (Italy)

^c UNIVERSITY OF MILAN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33847140546     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic062035r     Document Type: Article

References (75)

1. (a) Kanis, D. R.; Ratner, M. A.; Marks, T. J. J. Am. Chem. Soc. 1992, 114, 10338-10357.
2. (b) Coe, B. J.; Curati, N. R. M. Comments Inorg. Chem. 2004, 25, 147-184.
3. (c) Le Bozec, H.; Renouard, T. Eur. J. Inorg. Chem. 2000, 229-239.
4. (d) Heck, J.; Dabek, S.; Meyer-Friedrichsen, T.; Wong, H. Coord. Chem. Rev. 1999, 190-192, 1217-1254.
5. (e) Roberto, D.; Tessore, F.; Ugo, R.; Bruni, S.; Manfredi, A.; Quici, S. Chem. Commun. 2002, 846-847.
6. (a) Long, N. J. Angew. Chem., Int. Ed. Engl. 1995, 34, 21-38.
7. (b) Powell, C. P.; Humphrey, M. G.; Morrall, M. G.; Samoc, J. P. L.; Luther-Davies, B. J. Phys. Chem. A 2003, 107, 11264-11266.
8. (c) Whittal, I. R.; McDonagh, A. M.; Humphrey, M. G. Adv. Organomet. Chem. 1998, 42, 291-362.
9. (d) Coe, B. J. In Comprehensive Coordination Chemistry II; McCleverty, J. A., Meyer, T. J., Eds.; Elsevier Pergamon: Oxford, U.K., 2004; Vol. 9, pp 621-687.
10. (e) Cariati, E.; Pizzotti, M.; Roberto, D.; Tessore, F.; Ugo, R. Coord. Chem. Rev. 2006, 250, 1210-1233.
11. Di Bella, S. Chem. Soc. Rev. 2001, 30, 355-366 and references therein.
12. Di Bella, S.; Fragalà, I. Synth. Met. 2000, 115, 191-196.
13. Lacroix, P. G. Eur. J. Inorg. Chem. 2001, 339-348 and references therein.
14. Di Bella, S.; Fragalà, I. New J. Chem. 2002, 26, 285-290.
15. Di Bella, S.; Fragalà, I.; Ledoux, I.; Diaz-Garcia, M. A.; Lacroix, P. G.; Marks, T. J. Chem. Mater. 1994, 6, 881-883.
16. Cariati, F.; Caruso, U.; Centore, R.; Marcolli, W.; De Maria, A.; Panunzi, B.; Roviello, A.; Tuzi, A. Inorg. Chem. 2002, 41, 6597-6603.
17. Chiang, W.; Vanengen, D.; Thompson, M. E. Polyhedron 1996, 15, 2369-2376.
18. Atkins, R.; Brewer, G.; Kokot, E.; Mockler, G. M.; Sinn, E. Inorg. Chem. 1985, 24, 127-134.
19. Averseng, F.; Lacroix, P. G.; Malfant, I.; Lenoble, G.; Cassoux, P.; Nakatani, K.; Maltey-Fenton, I.; Delaire, J. A. Chem. Mater. 1999, 11, 995-1002.
20. Gerbeleu, N. V.; Arion, V. B.; Burgess, J. Template Synthesis of Macrocyclic Compounds; Wiley-VCH: New York, 1999; p 544.
21. Arion, V.; Revenco, M.; Gradinaru, J.; Simonov, Y.; Gerbeleu, N.; Saint-Aman, E.; Adams, F. Rev. Inorg. Chem. 2001, 21, 1-42.
22. Gerbeleu, N. V.; Arion, V. B.; Simonov, Y. A.; Bourosh, P. N.; Dvorkin, A. A.; Indrichan, K. M. Zh. Neorg. Khim. 1990, 35, 918-925.
23. Leovac, V. M.; Divjakovic, V.; Cesljevic, V. I.; Engel, P. Polyhedron 1987, 6, 1901-1907.
24. Leovac, V. M.; Jovanovic, L. S.; Bjelica, L. J.; Cesljevic, V. I. Polyhedron 1989, 8, 135-141.
25. Cesljevic, V. I.; Leovac, V. M. J. Serb. Chem. Soc. 1994, 59, 13-19.
26. Gradinaru, J.; Simonov, Y.; Arion, V.; Bourosh, P.; Popovici, M.; Bel'skii, V.; Gerbeleu, N. Inorg. Chim. Acta 2001, 313, 30-36.
27. Gradinaru, J.; Forni, A.; Druta, V.; Quici, S.; Britchi, A.; Deleanu, C.; Gerbeleu, N. Inorg. Chim. Acta 2002, 338, 169-181.
28. Forni, A.; Gradinaru, J.; Druta, V.; Zecchin, S.; Quici, S.; Gerbeleu, N. Inorg. Chim. Acta 2003, 353, 336-343.
29. Gradinaru, J.; Forni, A.; Simonov, Y.; Popovici, M.; Zecchin, S.; Gdaniec, M.; Fenton, D. Inorg. Chim. Acta 2004, 357, 2728-2736.
30. Lenoble, G.; Lacroix, P. G.; Daran, J. C.; Di Bella, S.; Nakatani, K. Inorg. Chem. 1998, 37, 2158-2165.
31. Lacroix, P. G.; Di Bella, S.; Ledoux, I. Chem. Mater. 1996, 8, 541-545.
32. Di Bella, S.; Fragalà, I.; Ledoux, I.; Marks, T. J. J. Am. Chem. Soc. 1995, 117, 9481-9485.
33. Di Bella, S.; Fragalà, I.; Ledoux, I.; Diaz-Garcia, M. A.; Marks, T. J. J. Am. Chem. Soc. 1997, 119, 9550-9557.
34. Rigamonti, L.; Demartin, F.; Forni, A.; Righetto, S.; Pasini, A. Inorg. Chem. 2006, 45, 10976-10989.
35. Leovac, V. M.; Jovanovic, L. S.; Cesljevic, V. I.; Bjelica, L. J.; Arion, V. B.; Gerbeleu, N. V. Polyhedron 1994, 13, 3005-3014.
36. Khandar, A. A.; Rezvani, Z. Polyhedron 1998, 18, 129-133.
37. O'Connor, C. J.; Sinn, E.; Cukauskas, E. J.; Deaver, B. S., Jr. Inorg. Chim. Acta 1979, 32, 29-32.
38. O'Connor, C. J. In Progress in Inorganic Chemistry; Lippard, S. J., Ed.; John Wiley & Sons: New York, 1982; Vol. 29, p 208.
39. Leslie, A. G. W. Jnt CCP4/ESF-EACMB. Newslett. Protein Crystallogr. 1992, 26.
40. Evans, P. Jnt CCP4/ESF-EACMB. Newslett. Protein Crystallogr. 1997, 33, 22.
41. SMART, SAINT, and SADABS; Bruker AXS Inc.: Madison, WI, U.S.A., 1997.
42. Altomare, A.; Cascarano, G.; Giacovazzo, C.; Guagliardi, A.; Burla, M. C.; Polidori, G.; Camalli, M. J. Appl. Crystallogr. 1994, 27, 435.
43. Sheldrick, G. M. SHELXL97; University of Göttingen: Göttingen, Germany, 1997.
44. Burnett, M. N.; Johnson, C. K. ORTEP-III: Oak Ridge Thermal Ellipsoid Plot Program for Crystal Structure Illustrations; Oak Ridge National Laboratory Report ORNL-6895; National Technical Information Service, U.S. Department of Commerce: Springfield, VA, 1996.
45. Levine, B. F.; Bethea, C. G. Appl. Phys. Lett. 1974, 24, 445-447.
46. Singer, K. D.; Garito, A. F. J. Chem. Phys. 1981, 75, 3572-3580.
47. Ledoux, I.; Zyss, J. Chem. Phys. 1982, 73, 203-213.
48. Orr, B. J.; Ward, J. F. Mol. Phys. 1971, 20, 513-520.
49. Willets, A.; Rice, J. E.; Burland, D. M.; Shelton, D. P. J. Chem. Phys. 1992, 97, 7590-7599.
50. Becke, A. D. J. Chem. Phys. 1996, 104, 1040-1046.
51. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
52. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.11.3; Gaussian, Inc.: Pittsburgh, PA, 1998.
53. te Velde, G.; Bickelhaupt, F. M.; van Gisbergen, S. J. A.; Fonseca Guerra, C.; Baerends, E. J.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
54. Pye, C. C.; Ziegler, T. Theor. Chem. Acc. 1999, 101, 396-408.
55. van Leeuwen, R.; Baerends, E. J. Phys. Rev. A 1994, 49, 2421-2431.
56. van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. J. Chem. Phys. 1998, 109, 10657-10668.
57. Kanis, D. R.; Ratner, M. A.; Marks, T. J. Chem. Rev. 1994, 94, 195-242.
58. Cotton, F. A.; Wilkinson, G. Advanced Inorganic Chemistry, 5th ed.; Wiley-Interscience: New York, 1988; p 768.
59. McConnell, H. M. J. Chem. Phys. 1956, 25, 709-711.
60. Collison, D.; Gahar, B.; Garner, C. D.; Mabbs, F. E. J. Chem. Soc., Dalton Trans. 1980, 667.
61. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory, 2nd ed.; Wiley: New York, 2000.
62. (a) Guggenheim, E. A. Trans. Faraday Soc. 1949, 45, 714-720.
63. (b) Smith, W. Electric Dipole Moments; Butterworth Scientific Publications: London, 1965.
64. (c) Thompson, B. H. J. Chem. Educ. 1966, 43, 66-73. Solubility problems hampered the measurements of some compounds.
65. In this case, a planar, slightly distorted coordination geometry around the Zn atom was obtained, closely resembling that of Ni and Cu complexes.
66. van Gisbergen, S. J. A.; Groeneveld, J. A.; Rosa, A.; Snijders, J. G.; Baerends, E. J. J. Phys. Chem. A 1999, 103, 6835-6844.
67. Fantacci, S.; De Angelis, F.; Selloni. A. J. Am. Chem. Soc. 2003, 125, 4381-4387.
68. (a) De Angelis, F.; Fantacci, S.; Selloni, A. Chem. Phys. Lett. 2004, 389, 204-208.
69. (b) De Angelis, F.; Fantacci, S.; Selloni, A.; Nazeeruddin, M. K. Chem. Phys. Lett. 2005, 415, 115-120.
70. (a) Coe, B. J.; Jones, L. A.; Harris, J. A.; Brunschwig, B. S.; Asselberghs, I.; Clays, K.; Persoons, A.; Garin, J.; Orduna, J. J. Am. Chem. Soc. 2004, 126, 3880-3891.
71. (b) Coe, B. J.; Harris, J. A.; Jones, L. A.; Brunschwig, B. S.; Song, K.; Clays, K.; Garin, J.; Orduna, J.; Coles, S. J.; Hursthouse, M. B. J. Am. Chem. Soc. 2005, 127, 4845-4859.
72. (a) Singer, K. D.; Sohn, J. E.; Lalama, S. J. Appl. Phys. Lett. 1986, 49, 248-250.
73. (b) Singer, K. D.; Sohn, J. E.; King, L. A.; Gordon, H. M.; Katz, H. E.; Dirk, C. W. J. Opt Soc. Am. B 1989, 6, 1339-1350.
74. Ledoux, I.; Zyss, J. Pure Appl. Opt. 1996, 5, 603-612.
75. 1 coordinated by one methanol molecule seems to confirm this hypothesis. Geometry optimization with solvent effects described through the COSMO model, using the Gaussian program, leads to a structure where the methanol is slightly rotated with respect to the in vacuo structure. Accordingly, the dipole moment undergoes a slight rotation approaching the experimental direction, though the entity of such a rotation is still too small to invert the sign of the μβλ product.