Prediction of Nonlinear Optical Responses of Organic Compounds

Journal of Chemical Information and Computer Sciences

Volumn 41, Issue 3, 2001, Pages 811-814

  Öberg, Kjell ^a   Berglund, Anders ^a   Edlund, Ulf ^a   Eliasson, Bertil ^a  

^a UMEÅ UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE;

QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS (QSPR);

MATRIX ALGEBRA; MOLECULES; NONLINEAR OPTICS; SECOND HARMONIC GENERATION;

MOLECULAR PHYSICS;

EID: 0035353659     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci000402q     Document Type: Article

References (23)

1. Chemla, D. S.; Zyss, J. Nonlinear Optical Properties of Organic Molecules and Crystals; Academic Press: New York, 1987.
2. Prasad, P. N.; Williams, D. J. Introduction to Nonlinear Optical Effects in Molecules and Polymers; Wiley: New York, 1991.
3. Shi, S. Molecular-Structures, Macroscopic Nonlinear-Optical Effects, and Photonic Devices. Contemp. Phys. 1994, 35, 21-36.
4. Zyss, J. Molecular nonlinear optics: Materials, Physics and Devices; Academic Press: Boston, 1994.
5. Beck, B.; Grummt, U. W. Semiempirical calculations of first-order hyperpolarizabilities: Testing the performance of different methods in comparison to experiment. J. Phys. Chem. B 1998, 102, 664-670.
6. Willetts, A.; Rice, J. E.; Burland, D. M.; Shelton, D. P. Problems in the Comparison of Theoretical and Experimental Hyperpolarizabilities. J. Chem. Phys. 1992, 97, 7590-7599.
7. Kanis, D. R.; Ratner, M. A.; Marks, T. J. Design and Construction of Molecular Assemblies with Large 2nd- Order Optical Nonlinearities - Quantum-Chemical Aspects. Chem. Rev. 1994, 94, 195-242.
8. Marder, S. R.; Beratan, D. N.; Cheng, L. T. Approaches for Optimizing the 1st Electronic Hyperpolarizability of Conjugated Organic-Molecules. Science 1991, 252, 103-106.
9. Munn, R. W.; Munn, N. S.; Hardie, K. J. Neural Network Analysis of Molecular Hyperpolarisabilities. Adv. Mater. Optics Electronics 1994, 4, 19-26.
10. Maertens, C.; Detrembleur, C.; Dubois, P.; et al. Structure - Second-order polarizability relationship in chromophores incorporating a spacer: A joint experimental and theoretical study. Chem.-Eur. J. 1999, 5, 369-380.
11. Wold, S.; Ruhe, A.; Wold, H.; Dunn, W. J., III The Collinearity Problem in Linear Regression. The Partial Least Squares Approach to Generalized Inverses. SIAM J. Sci. Stat. Comput. 1984, 5, 735-743.
12. Head, R. D.; Smythe, M. L.; Oprea, T. I.; Waller, C. L.; Green, S. M.; Marshall, G. R. VALIDATE: A new method for the receptor-based prediction of binding affinities of novel ligands. J. Am. Chem. Soc. 1996, 118, 3959-3969.
13. Kourti, T.; Macgregor, J. F. Process Analysis, Monitoring and Diagnosis, Using Multivariate Projection Methods. Chemometrics Intell. Lab. Syst. 1995, 28, 3-21.
14. Uppgard, L. L.; Lindgren, A.; Sjostrom, M.; Wold, S. Multivariate quantitative structure-activity relationships for the aquatic toxicity of technical nonionic surfactants. J. Surfactants Detergents 2000, 3, 33-41.
15. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al. Gaussian 94 (Revision D.1); Gaussian Inc.: Pittsburgh, PA, 1995.
16. CS Chem3D Pro; CambridgeSoft Corporation: Cambridge, MA, 1996.
17. Pietro, W. J.; Francl, M. M.; Hehre, W. J.; DeFrees, D. J.; Pople, J. A.; Binkley, J. S. ab initio. J. Am. Chem. Soc. 1982, 104, 5039.
18. Dobbs, K. D.; Hehre, W. J. J. Comput. Chem. 1986, 7, 359.
19. Becke, A. D. Density-Functional Thermochemistry. 3. The Role of Exact Exchange. J. Chem. Phys. 1993, 98, 5648-5652.
20. Wold, S. Cross Validatory Estimation of the Number of Components in Factor and Principal Components Models. Technometrics 1978, 20, 397-406.
21. Cheng, L. T.; Tam, W.; Marder, S. R.; Stiegman, A. E.; Rikken, G.; Spangler, C. W. Experimental Investigations of Organic Molecular Nonlinear Optical Polarizabilities. 2. A Study of Conjugation Dependences. J. Phys. Chem. 1991, 95, 10643-10652.
22. Kminek, I.; Klimovic, J.; Prasad, P. N. 3rd-Order Nonlinear Optical-Response of Some Tetrasubstituted Cumulenes. Chem. Mater. 1993, 5, 357-360.
23. Cheng, L. T.; Tam, W.; Stevenson, S. H.; Meredith, G. R.; Rikken, G.; Marder, S. R. Experimental Investigations of Organic Molecular Nonlinear Optical Polarizabilities. 1. Methods and Results on Benzene and Stilbene Derivatives. J. Phys. Chem. 1991, 95, 10631-10643.