QSPR model to predict the thermal stabilities of second-order nonlinear optical (NLO) chromophore molecules

Molecular Simulation

Volumn 35, Issue 3, 2009, Pages 248-257

  Luan, F ^a   Liu, H T ^a   Gao, Y ^a   Zhang, X Y ^b  

^a YANTAI UNIVERSITY   (China)

^b LANZHOU UNIVERSITY   (China)

Author keywords

Nonlinear optical (NLO) chromophores; QSPR; Thermal stabilities

Indexed keywords

ATOMS; INSTRUMENT SCALES; STATISTICAL TESTS; SULFUR COMPOUNDS; SUPPORT VECTOR MACHINES; THERMODYNAMIC STABILITY;

C ATOMS; CORRELATION COEFFICIENTS; DATA SETS; DESCRIPTORS; LINEAR MODELS; MOLECULAR DESCRIPTORS; MULTIPLE LINEAR REGRESSIONS; NLO MATERIALS; NON-LINEAR MODELS; NONLINEAR OPTICAL (NLO) CHROMOPHORES; QSPR; QSPR MODELS; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS; RMS ERRORS; ROOT MEAN SQUARE ERRORS; SECOND-ORDER NONLINEAR OPTICAL; TEST SETS; THERMAL STABILITIES; TRAINING SETS; TRIPLE BONDS;

CHROMOPHORES;

EID: 61449256621     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802378928     Document Type: Article

References (28)

1. J. Zyss, Molecular Nonlinear Optics: Materials, Physics and Devices, Academic Press, Boston, 1994.
2. P.N. Prasad and D.J. Williams, Introduction to Nonlinear Optical Effects in Molecules and Polymers, John Wiley, New York, NY, 1991.
3. D.S. Chemla and J. Zyss, Nonlinear Optical Properties of Organic Molecules and Crystals, Academic Press, New York, NY, 1987.
4. S. Shi, Molecular-structures macroscopic nonlinear-optical effects, and photonic devices, Contemp. Phys. 35 (1994), pp. 21-36.
5. B. Beck and U.W. Grummt, Semiempirical calculations of firstorder hyperpolarizabilities: Testing the performance of different methods in comparison to experiment, J. Phys. Chem. B 102 (1998), pp. 664-670.
6. A. Willetts, J.E. Rice, D.M. Burland, and D.P. Shelton, Problems in the comparison of theoretical and experimental hyperpolarizabilities, J. Chem. Phys. 97 (1992), pp. 7590-7599.
7. D.R. Kanis, M.A. Ratner, and T.J. Marks, Design and construction of molecular assemblies with large 2nd-order optical nonlinearities - quantum-chemical aspects, Chem. Rev. 94 (1994), pp. 195-242.
8. S.R. Marder, D.N. Beratan, and L.T. Cheng, Approaches for optimizing the 1st electronic hyperpolarizability of conjugated organic-moleculesv, Science 252 (1991), pp. 103-106.
9. D.M. Burland, R.D. Miller, O. Reiser, R.J. Twieg, and C.A. Walsh, The design, synthesis, and evaluation of chromophores for secondharmonic generation in a polymer waveguide, J. Appl. Phys. 71 (1992), pp. 410-417.
10. D.M. Burland, R.D. Miller, and C.A. Walsh, Second-order nonlinearity in poled-polymer systems, Chem. Rev. 94 (1994), pp. 31-75.
11. L.R. Dalton, A.W. Harper, R. Ghosn, W.H. Steier, M. Ziari, H. Fetterman, Y. Shi, R.V. Mustacich, A.Y. Jen, and K.J. Shea, Synthesis and processing of improved organic second-order nonlinear optical materials for applications in photonics, Chem. Mater. 7 (1995), pp. 1060-1081.
12. Q. Pan, C. Fang, F. Li, Z. Zhang, Z. Qin, X. Wu, and Q.Y. Gu, Thermally stable chromophores for nonlinear optical applications, Mater. Res. Bull. 37 (2002), pp. 523-531.
13. K.V. Katti, K. Raghuraman, N. Pillarsetty, S.R. Karra, R.J. Gulotty, M.A. Chartier, and C.A. Langho, First examples of azaphosplmnes as efficient electron donors in the chemical architecture of thermally stable new nonlinear optical materials, Chem. Mater. 14 (2002), pp. 2436-2438.
14. K. Oberg, A. Berglund, U. Edlund, and B. Eliasson, Prediction of nonlinear optical responses of organic compounds, J. Chem. Inf. Comput. Sci. 41 (2001), pp. 811-814.
15. X.D. Zeng, X. Xu, B.F. Wang, and B.C. Wang, Calculations of hyperpolarizabilities for para-disubstituted benzenes with the QSPR, Chin. Chem. Lett. 6 (2004), pp. 753-756.
16. J. Bicerano, Prediction of Polymer Properties, Marcel Dekker, New York, NY, 1996.
17. max computation of some azo dyes, J. Chem. Inf. Comput. Sci. 44 (2004), pp. 2047-2050.
18. J. Xu, Z. Zheng, B. Chen, and Q.J. Zhang, A linear QSPR model for prediction of maximum absorption wavelength of second-order NLO chromophores, QSAR Comb. Sci. 25 (2006), pp. 72-379.
19. J. Xu, B. Guo, B. Chen, and Q.J. Zhang, A QSPR treatment for the thermal stabilities of second-order NLO chromophore molecules, J. Mol. Model. 12 (2005), pp. 65-75.
20. Hyper Chem 6.01, Hypercube, Inc., 2000.
21. MOPAC. v. 6.0 Quantum Chemistry Program Exchange, Program 455, Indiana University, Bloomington, IN, 1999.
22. A.R. Katritzky, V.S. Lobanov, and M. Karelson, CODESSA: Training Manual, University of Florida, Gainesville, FL, 1995.
23. A.R. Katritzky, V.S. Lobanov, and M. Karelson, CODESSA: Reference Manual, University of Florida, Gainesville, FL, 1994.
24. M. Oblak, M. Randic, and T. Solmajer, Quantitative structureactivity relationship of flavonoid analogues. 3. Inhibition of p. 56 protein tyrosine kinase, J. Chem. Inf. Comput. Sci. 40 (2000), pp. 994-1001.
25. A.R. Katritzky, R. Petrukhin, R. Jain, and M. Karelson, QSPR analysis of flash points, J. Chem. Inf. Comput. Sci. 41 (2001), pp. 1521-1530.
26. V.N. Vapnik, Statistical Learning Theory, John Wiley and Sons, New York, NY, 1998.
27. N. Cristianini and J. Shawe-Taylor, An Introduction to Support Vector Machines, Cambridge University Press, Cambridge, UK, 2000.
28. B. Schōlkopf and A. Smola, Learning with Kernelsv, MIT Press, Cambridge, MA, 2002.