From molecule to bulk material: Optical properties of hydrogen-bonded dimers [C12H12N4O2AgPF 6]2 and [C28H28N6O 3AgPF6]2 depend on the arrangement of the oxime moieties

Chemistry - A European Journal

Volumn 13, Issue 18, 2007, Pages 5151-5159

  Cheng, Wen Dan ^a   Wu, Dong Sheng ^a   Shen, Juan ^a   Huang, Shu Ping ^a   Xie, Zhi ^a   Zhang, Hao ^a   Gong, Ya Jing ^a  

^a FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE OF MATTER   (China)

Author keywords

Density functional calculations; Hydrogen bonds; Nonlinear optics; Oxime ligands; Silver

Indexed keywords

CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DIPOLE MOMENT; EXCITATION ENERGY; HYDROGEN BONDS; MOLECULAR STRUCTURE; NONLINEAR OPTICS; OPTICAL PROPERTIES;

ABSORPTION CROSS SECTIONS; OXIME LIGANDS; POLARIZABILITIES; PYRIDINE OXIME LIGANDS;

DIMERS;

EID: 34250833335     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200601190     Document Type: Article

References (40)

1. L. Brammer, Chem. Soc. Rev. 2004, 33, 476.
2. P. Hubberstey, U. Suksangpanya, Struct. Bonding (Berlin) 2004, 111, 33.
3. S. Kitagawa, R. Kitaura, S.-I. Noro, Angew. Chem. 2004, 116, 2388;
4. Angew. Chem. Int. Ed. 2004, 43, 2334.
5. A. M. Beatty, Coord. Chem. Rev. 2003, 246, 131.
6. O. R. Eavans, W. Lin, Acc. Chem. Res. 2002, 35, 511.
7. C. B. Aakeröy, A. M. Beatty, B. A. Helfrich, Angew. Chem. 2001, 113, 3340;
8. Angew. Chem. Int. Ed. 2001, 40, 3240.
9. Crystal Engineering: From Molecules and Crystals to Materials, Vol. 538, (Eds.: D. Braga, F. Grepioni, A. G. Orpen), NATO Science Series, Kluwer, Dordrecht, 1999.
10. G. S. He, J. D. Bhawalkar, C.-F. Zhao, P. N. Prasad, Appl. Phys. Lett. 1995, 67, 2433.
11. J. E. Ehrlich, X. L. Wu, S. I.-Y. Lee, Z.-Y. Hu, H. Röckel, S. R. Marder, J. W. Perry, Opt. Lett. 1997, 22, 1843.
12. D. R. Larson, W. R. Zipfel, R. M. Williams, S. W. Clark, M. P. Bruchez, F. W. Wise, W. W. Webb, Science 2003, 300, 1434.
13. W. Denk, J. H. Strickler, W. W. Webb, Science 1990, 248, 73.
14. C. Xu, W. Zipfel, J. B. Shear, R. M. Williams, W. W. Webb, Proc. Natl. Acad. Sci. USA 1996, 93, 10 763.
15. D. A. Parthenopoulos, P. M. Rentzepis, Science 1989, 245, 843.
16. K. D. Belfield, K. J. Schafer, Chem. Mater. 2002, 14, 3656.
17. C. B. Aakeröy, A. M. Beatty, D. S. Leinen, K. R. Lorimer, Chem. Commun. 2000, 935.
18. C. B. Aakeröy, A. M. Beatty, D. S. Leinen, Angew. Chem. 1999, 111, 1932;
19. Angew. Chem. Int. Ed. 1999, 38, 1815.
20. C. B. Aakeröy, A. M. Beatty, D. S. Leinen, CrystEngComm 2002, 4, 310.
21. C. B. Aakeröy, A. M. Beatty, D. S. Leinen, J. Am. Chem. Soc. 1998, 120, 7383.
22. A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
23. M. E. Casida, C. Jamorski, K. C. Casida, D. R. Salahub, J. Chem. Phys. 1988, 180, 4439.
24. R. Bauernschmitt, R. Ahlrichs, Chem. Phys. Lett. 1996, 256, 454.
25. R. E. Stratman, G. E. Scuseria, M. J. Frisch, J. Chem. Phys. 1998, 109, 8218.
26. Gaussian03, Revision C02, 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, 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., Pittsburgh, PA, 2003.
27. G. Maroulis, D. Xenides, U. Hohm, A. Loose, J. Chem. Phys. 2001, 115, 7957.
28. T. R. Cundari, H. A. Kurtz, T. Zhou, J. Phys. Chem. A 1998, 102, 2962.
29. W.-D. Cheng, D.-S. Wu, H. Zhang, X.-D. Li, D.-G. Chen, Y.-Z. Lang, Y.-C. Zhang, Y.-J. Gong, J. Phys. Chem. B 2004, 108, 12 658.
30. D.-S. Wu, W.-D. Cheng, H. Zhang, X.-D. Li, Y.-Z. Lan, D.-G. Chen, Y.-J. Gong, Y.-C. Zhang, Phys. Rev. B 2003, 68, 125 402.
31. D.-S. Wu, W.-D. Cheng, X.-D. Li, Y.-Z. Lan, D.-G. Chen, Y.-C. Zhang, H. Zhang, Y.-J. Gong, J. Phys. Chem. A 2004, 108, 1837.
32. J. F. Ward, Rev. Mod. Phys. 1965, 37, 1.
33. B. J. Orr, J. F. Ward, Mol. Phys. 1971, 20, 513.
34. 4Imy[-ω;ω,ω,- ω], where n is the refractive index of of the medium (vacuum assumed for calculations) and L is a local field factor (L = 1 for vacuum).
35. X.-D. Li, W.-D. Cheng, D.-S. Wu, Y.-Z. Lan, H. Zhang, Y.-J. Gong, F.-F. Li, J. Shen, J. Phys. Chem. B 2005, 109, 5574.
36. W.-D. Cheng, D.-S. Wu, X.-D. Li, Y.-Z. Lan, H. Zhang, D.-G. Chen, Y.-J. Gong, Y.-C. Zhang, F.-F. Li, J. Shen, Z.-G. Kan, Phys. Rev. B 2004, 70, 155 401.
37. 1-1]/γconv.
38. R. W. Boyd, Nonlinear Optics, Academic, San Diego, CA, 1992, p. 148..
39. G. S. He, G. C. Xu, P. N. Prasad, B. A. Reinhardt, J. C. Bhatt, A. G. Dillard, Optics Lett. 1995, 20[5], 435.
40. P. L. Baldeck, Y. Morel, M. Plazanet, P. Feneyrou, C. Andraud, T. Brotin, C. Nguefack, A. Collet, J. F. Nicoud, A. Ibanez, "Optical Limiting Properties of Organic Nonlinear Crystals" in Nonlinear Optical Properties of Organic Materials X (Ed.: M. G. Kuzyk, Editor), Proc. SPIE 1997, 3147, 3147