Linear and Hyperpolarizabilities of Spiropyran and Derivatives

• Authors: M. Sabra
• Languages of publication: EN

Abstracts

EN

The geometry of spiropyran molecule and its derivatives was found using quasi-Newton methods, Broyden-Fletcher-Goldfarb-Shanno technique. Then ab initio quantum chemical methods were applied to calculate the ground state energies of the closed and open forms of spiropyran for different basis sets. The frequency dependent linear polarizability of spiropyran and derivatives were obtained and plotted. The found absorption peaks are different for the closed and the open structures of the spiropyran molecule.

Keywords

EN

31.15.A-; 32.10.Dk; 33.15.Kr

Discipline

• 32.10.Dk: Electric and magnetic moments, polarizabilities
• 31.15.A-: Ab initiocalculations
• 33.15.Kr: Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2009
• Volume: 115
• Issue: 3
• Pages: 647-652

Dates

published

2009-03

received

2008-06-19

(unknown)

2008-09-29

Contributors

author

M. Sabra

• Physics Department, Atomic Energy Commission of Syria, P.O. Box 6091, Damascus, Syria

References

• 1. Nonlinear Optical Effects and Materials Series: Springer Series in Optical Sciences, Ed. P. Günter, Vol. 72, Springer, Berlin 1984
• 2. A. Bobrovsky, N. Boiko, V. Shaibaev, Adv. Mater.. 11, 1025 (1999)
• 3. G.R. Ramos, M.R. Delgado, C.D. Iturbe, S.E. Gonzácutelez, C.F. Soriano, Opt. Quantum Electron.. 35, 641 (2003)
• 4. H. Parry, Asia Pacific Coatings J.. 17, 43 (1924)
• 5. H. Parry, Speciality Chemicals. 23, 27 (1963)
• 6. Organic Nonlinear Optical Materials (Advances in Nonlinear Optics), Ed. C. Bosshard, Springer, Berlin 2001
• 7. Molecular Nonlinear Optics, Ed. J. Zyss, Academic Press, San Diego 1994
• 8. Y. Atassi, J. Delaire, K. Nakatani, J. Phys. Chem.. 99, 16325 (1995)
• 9. J. Delaire, Y. Atassi, I. Maltey, K. Nakatani, Pure Appl. Opt.5, 509. (1996)
• 10. Organic Photochromic and Thermochromic Compounds, Ed. C.R. Ruglielmetti, Vol. 2, Kluwer-Academic, New York 1999, Ch. 1-2
• 11. S.P. Karna, M. Dupuis, J. Comput. Chem. 12, 237 (1991)
• 12. 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, J.A. Montgomery, Comput. Chem. 34, 1347 (1998)
• 13. B.R. Brooks, R.E. Bruccoleri, B.D. Olafson, D.J. States, S. Swaminathan, M. Karplus, J. Comput. Chem. 4, 187 (1983)
• 14. F. Meyers, S.R. Marder, J.W. Perry, G. Bourhill, S. Gilmour, L.T. Cheng, B.M. Pierce, J.L. Brédas, Nonlin. Opt. 9, 59 (1995)
• 15. J.F. Slater, Quantum Theory of Matter, McGraw-Hill Book Co., New York 1951, p. 391
• 16. M. Hirano, K. Osakada, H. Nohira, Miyashita, J. Org. Chem. 67, 533 (2002)
• 17. J. Delaire, Y. Atassi, R. Loucif-Saibi, K. Nakatani, Nonlinear Opt. 9, 317 (1995)
• 18. P.N. Prasad, D.J. Williams, Introduction to Nonlinear Optical Effect in Molecules and Polymers, Wiley, New York 1990, p. 115

Identifiers

DOI

10.12693/APhysPolA.115.647