A quantum chemical study of the structure, bonding characteristics and nonlinear optical properties of aryloxido and salicylaldehydo derivatives of [XW5O18]3- (X = Zr or Ti)

European Journal of Inorganic Chemistry

Volumn , Issue 17, 2009, Pages 2529-2535

  Zhuang, Jia ^a   Yan, Likai ^a   Liu, Chunguang ^a   Su, Zhongmin ^a  

^a NORTHEAST NORMAL UNIVERSITY   (China)

Author keywords

Density functional calculations; Natural bond analysis; Nonlinear optics; Organic inorganic hybrid composites; Polyoxometalates

Indexed keywords

CHARGE TRANSFER; CHEMICAL BONDS; INDIUM COMPOUNDS; NONLINEAR OPTICS; OPTICAL PROPERTIES; ORGANIC-INORGANIC MATERIALS; QUANTUM CHEMISTRY;

BOND ANALYSIS; BONDING CHARACTERISTICS; DENSITY-FUNCTIONAL CALCULATIONS; ELECTRONIC TRANSITION; MOLECULAR COMPOSITIONS; NATURAL BOND ANALYSE; NONLINEAR OPTICAL PROPERTIES; ORGANIC-INORGANIC HYBRID COMPOSITES; POLYOXOMETALATES; QUANTUM CHEMICAL STUDIES;

DENSITY FUNCTIONAL THEORY;

EID: 66549096134     PISSN: 14341948     EISSN: 10990682     Source Type: Journal    
DOI: 10.1002/ejic.200900011     Document Type: Article

References (38)

1. W. Blau, Phys. Technol. 1987, 18, 250-268.
2. P. Harper, B. Wherrett, Nonlinear Optics, Academic Press, New York, 1977.
3. Y R. Shen, The Principles of Nonlinear Optics, Wiley, New York, 1984.
4. B. E. A. Saleh, M. C. Teich, Fundamentals of Photonics, Wiley, New York, 1991.
5. D. S. Chemla, J. Zyss, Nonlinear Optical Properties of Organic Molecules and Crystals, Academic Press: Orlando, FL, 1987, Vols. 1 and 2.
6. J. Zyss, Molecular Nonlinear Optics: Materials, Physics and Devices, Academic Press: Boston 1994.
7. H. S. Nalwa, S. Miyata, Nonlinear Optics of Organic Molecules and Polymers, CRC Press: Boca Raton, FL, 1997.
8. C. E. Powell, M. G. Humphrey, Coord. Chem. Rev. 2004, 248, 725-756.
9. H. S. Nalwa, Appl. Organomet. Chem. 1991, 5, 349-377.
10. N. Long, Angew. Chem. Int. Ed. Engl. 1995, 34, 21-38.
11. I. R. Whittall, A.M. McDonagli, M. G. Humphrey, M. Samoc, Adv. Organomet. Chem. 1998, 42, 291-361.
12. J. Qin, D. Liu, C. Dai, C. Chen, B. Wu, C. Yang, C. Zhan, Coord. Chem. Rev. 1999, 188, 23-34.
13. J. Heck, S. Dabek, T. Meyer-Friedrichsen, H. Wong, Coord. Chem. Rev. 1999, 190-192, 1217-1254.
14. H. Le Bozec, T. Renouard, Eur. J. Inorg. Chem. 2000, 229-239.
15. S. Barlow, S. R. Marder, Chem. Commun. 2000, 1555-1562.
16. S. DiBella, Chem. Soc, Rev. 2001, 30, 355-366.
17. L. K. Yan, G. C. Yang, W. Guang, Z. M. Su, R. S. Wang, J. Phys. Chem. B 2005, 109, 22332-22336.
18. L. K. Yan, M. S. Jin, J. Zhuang, C. G. Liu, Z. M. Su, C. C. Sun, J. Phys. Chem. A 2008, 112, 9919-9923.
19. W. Guang, G. C. Yang, L. K. Yan, Z. M. Su, Inorg. Chem. 2006, 45,7864-7868.
20. G. C. Yang, W Guang, L. K. Yan, Z. M. Su, J. Phys. Chem. B 2006, 110, 23092-23098.
21. R. J. Errington, S.S. Petkar, P.S. Middleton, W. McFarlane, W. Clegg, R. A. Coxall, R. W. Harrington, J. Am. Chem. Soc. 2007, 129, 12181-12196.
22. R. J. Errington, S. S. Petkar, P. S. Middleton, W. McFarlane, W. Clegg, R. A. Coxall, R. W. Harrington, Dalton Trans. 2007, 5211-5222.
23. L. Matilainen, M. Klinga, M. Leskela, J. Chem. Soc, Dalton Trans. 1996, 219-225.
24. a) D. C Bradley, R. C Mehrotra, D. P. Gaur, Metal Alkoxides, Academic Press, London, UK, 1978
25. b) D. C Bradley, R. C. Mehrotra, I. P. Rothwell, A. Singh, Alkoxo and Aryloxo Derivatives of Metals Academic Press, London, UK, 2001.
26. G. D. Smith, P. E. Fanwick, I. P. Rothwell, Inorg. Chem. 1990, 29, 3221-3226.
27. L. K. Yan, Z. M. Su, W. Guan, M. Zhang, G. H. Chen, L. Xu, E. B. Wang, J. Phys. Chem. B 2004, 108, 17337-17342.
28. a) J. L. Oudar, D. S. Chemla, J. Chem. Phys. 1977, 66, 26642668
29. b) J. L. Oudar, J. Chem. Phys. 1977, 67, 446-457.
30. a) G. te Velde, F. M. Bickelhaupt, S. J. A. van Gisbergen, C. Fonseca Guerra, E. J. Baerends, J. G. Snijders, T. Ziegler, J. Comput. Chem. 2001, 22, 931
31. b) C. Fonseca Guerra, J. G. Snijders, G. te Velde, E. Baerends, J. Theor. Chem. Acc. 1998, 99, 391-403.
32. ADF 2002, 03, SCM, Theoretical Chemistry; Vrije Universiteit, Amsterdam, The Netherlands.
33. S. H. Vosko, L. Nusair, M. Can, J. Phys. (Paris) 1980, 58, 1200-1211.
34. A. D. Becke, Phys. Rev. A 1988, 38, 3098-3100.
35. J. P. Perdew, Phys. Rev. B 1986, 33, 8822-8824.
36. E. van Lenthe, E. J. Baerends, J. G. Snijders, J. Chem. Phys. 1993, 99, 4597-4610.
37. S. J. A. van Gisbergen, J. G. Snijders, E. .Baerends, Comput. Phys. Commun. 1999, 118, 119-138.
38. R. van Leeuwen, E. Baerends, J. Phys. Rev. 1994, 49, 24212431.