Density functional theory calculations on η5- monocyclopentadienylnitrilecobalt complexes concerning their second-order nonlinear optical properties

Journal of Molecular Structure: THEOCHEM

Volumn 729, Issue 1-2 SPEC. ISS., 2005, Pages 109-113

  Mendes, P J ^a   Prates Ramalho, J P ^a,b   Candeias, A J E ^a   Robalo, M P ^c,d   Garcia, M H ^b,c  

^a UNIVERSITY OF ÉVORA   (Portugal)

^b UNIVERSITY OF LISBON   (Portugal)

^c INSTITUTO SUPERIOR TÉCNICO   (Portugal)

^d INSTITUTO SUPERIOR TÉCNICO   (Portugal)

Author keywords

Density functional theory; Hyperpolarizability; Non linear optics

Indexed keywords

EID: 24344445481     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.12.048     Document Type: Conference Paper

References (47)

1. S.R. Marder, J.E. Sohn, and G.D. Stucky Nonlinear optical properties of organic and polymeric materials ACS Symp. Ser. 1983 233
2. D.S. Chemla, and J. Zyss Nonlinear Optical Properties of Organic Molecules and Crystals 1987 Academic Press Orlando
3. T. Kobayashi Nonlinear Optics of Organic and Semiconductors 1989 Springer Berlin
4. P.N. Prasad, and D.J. Williams Introduction to Nonlinear Optical Effects in Molecules and Polymers 1990 Wiley New York
5. S.R. Marder J.E. Sohn G.D. Stucky Materials for Nonlinear Optics: Chemical Perspectives ACS Symposium Series Vol. 455 1991
6. J. Zyss Molecular Nonlinear Optics 1994 Academic Press Boston
7. R.W. Munn, and C.N. Ironside Principles and Applications of Nonlinear Optical Materials 1993 Chapmann Hall London
8. R.A. Hann D. Bloor Organic Materials for Nonlinear Optics 1988 Royal Society of Chemistry London
9. R.A. Hann D. Bloor Organic Materials for Nonlinear Optics II 1991 Royal Society of Chemistry London
10. J. Messier F. Kajzar P. Prasad Organic Molecules for Nonlinear Optics and Photonics 1991 Kluwer Dordrecht
11. G.J. Ashwell D. Bloor Organic Materials for Nonlinear Optics III 1993 Royal Society of Chemistry London
12. H.S. Nalwa Appl. Organomet. Chem. 5 1991 349
13. N.J. Long Angew. Chem., Int. Ed. Engl. 34 1995 21
14. S.R. Marder D.W. Bruce D. O'Hare Inorganic Materials 2nd ed. 1996 Wiley Chichester 121
15. E. Goovaerts, W.E. Wenseleers, M.H. Garcia, and G.H. Cross H.S. Nalwa Handbook of Advanced Electronic and Photonic Materials vol. 9 2001 127 (chapter 3)
16. S. Di Bella Chem. Soc. Rev. 30 2001 355
17. I.R. Whittall, A.M. McDonagh, M.G. Humphrey, and M. Samoc Adv. Organomet. Chem. 42 1998 291
18. D.R. Kanis, M.A. Ratner, and T. Marks J. Chem. Rev. 94 1994 195
19. S. Di Bella, I. Fragalà, T.J. Marks, and M.A. Ratner J. Am. Chem. Soc. 118 1996 12747
20. F. Averseng, P.G. Lacroix, I. Malfant, N. Perisse, C. Lepetit, and K. Nakatani Inorg. Chem. 40 2001 3797
21. P.C. Ray Chem. Phys. Lett. 394 2004 354
22. L.F. Veiros J. Organomet. Chem. 632 2001 24
23. F. Paul, K. Costuas, I. Ledoux, S. Deveau, J. Zyss, J.F. Halet, and C. Lapinte Organometallics 21 2002 5229
24. Y. Liu, Y.H. Geng, Y.J. Liu, and C.B. Liu Chin. Chem. Lett. 13 2002 45
25. P.S. Liyanage, R.M. de Silva, and K.M.N. de Silva J. Mol. Struct. (Theochem) 639 2003 195
26. M. Bruschi, P. Fantucci, M. Pizzotti, and C. Rovizzi J. Mol. Cat. 204 2003 793
27. C.E. Powell, M.P. Cifuentes, A.M. McDonagh, S.K. Hurst, N.T. Lucas, C.D. Delfs, R. Stranger, M.G. Humphrey, S. Houbrechts, I. Asselberghs, A. Persoons, and D.C.R. Hockless Inorg. Chim. Acta 352 2003 9
28. C.E. Powell, M.P. Cifuentes, J.P. Morrall, R. Stranger, M.G. Humphrey, M. Samoc, B. Luther-Davies, and G.A. Heath J. Am. Chem. Soc. 125 2003 602
29. C. Mang, K. Wu, M. Zhang, T. Hong, and Y. Wei J. Mol. Struct. (Theochem) 674 2004 77
30. S. Curreli, P. Deplano, C. Faulmann, A. Ienco, C. Mealli, M.L. Mercuri, L. Pilia, G. Pintus, A. Serpe, and E.F. Trogu Inorg. Chem. 43 2004 5069
31. T. Hong, K.C. Wu, C.Y. Mang, C.S. Lin, M.X. Zhang, Y.Q. Wei, C.P. Liu, Z.F. Zhou, and B.T. Zhuang Chin. J. Struct. Chem. 23 2004 788
32. W. Wenseleers, A.W. Gerbrandij, E. Goovaerts, M.H. Garcia, M.P. Robalo, P.J. Mendes, J.C. Rodrigues, and A.R. Dias J. Mater. Chem. 8 1998 925
33. A.R. Dias, M.H. Garcia, P.J. Mendes, M. Fátima, M. Piedade, M. Teresa Duarte, M.J. Calhorda, C. Mealli, W. Wenseleers, A.W. Gerbrandij, and E. Goovaerts J. Organomet. Chem. 553 1998 115
34. M.H. Garcia, M.P. Robalo, A.R. Dias, M.F.M. Piedade, A. Galvão, W. Wenseleers, and E. Goovaerts J. Organomet. Chem. 619 2001 252
35. 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 1993 1347
36. A.D. Becke J. Chem. Phys. 98 1993 5648
37. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
38. G.J.B. Hurst, M. Dupuis, and E.J. Clementi J. Chem. Phys. 89 1988 385
39. C. Adant, and J.L. Bre'das Nonlinear Opt. 8 1994 87
40. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 270
41. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 284
42. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299
43. T.H. Dunning, and P.J. Hay H.F. Schaefer III Modern Theoretical Chemistry vol. 3 1976 Plenum New York 1
44. K.S. Thanthiriwatte, and K.M.N. de Silva J. Mol. Struct. (Theochem) 617 2002 169
45. D.A. Kleinman Phys. Rev. 126 1962 1977
46. J. Pipek, and P.Z. Mezey J.Chem. Phys. 90 1989 4916
47. C.W. Whitaker, E.V. Patterson, K.L. Kott, and R.J. McMahon J. Am. Chem. Soc. 118 1996 9966