Effects of conjugation length and donor-acceptor functionalization on the non-linear optical properties of organic push-pull molecules using density functional theory

Journal of Molecular Structure: THEOCHEM

Volumn 715, Issue 1-3, 2005, Pages 59-64

  Datta, Ayan ^a,b   Pal, Sourav ^a  

^a NATIONAL CHEMICAL LABORATORY   (India)

^b JAWAHARLAL NEHRU CENTRE FOR ADVANCED SCIENTIFIC RESEARCH   (India)

Author keywords

DFT; Donor acceptor functionalization; Non linear properties; Push pull molecules

Indexed keywords

ALKENE; PHENYL GROUP;

ARTICLE; CHEMICAL STRUCTURE; COMPARATIVE STUDY; CONJUGATION; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; LINEAR SYSTEM; MATHEMATICAL ANALYSIS; MOLECULE; QUANTUM CHEMISTRY;

EID: 13944274612     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.10.054     Document Type: Article

References (27)

1. P.N. Prasad, and D.J. Williams Introduction to Nonlinear Optical Effects in Molecules and Polymers 1991 Wiley New York
2. Polymers for Second-Order Nonlinear Optics G.A. Lindsay K.D. Singer ACS Symposium Series, No. 601 1995 ACS Washington, DC
3. D.M. Burland (Ed.), Optical Nonlinearilties in Chemistry [Chem. Rev. 94(1)(1994)].
4. E. Hanamura Phys. Rev. B 37 1988 1273
5. D.J. Williams Angew. Chem. Int. Ed. Engl. 23 1984 690
6. J.O. Morley, P. Pavlides, and D. Pugh J. Chem. Soc. Faraday Trans. 285 1989 1789
7. S. Ramashesha, and Z.G. Soos Chem. Phys. Lett. 158 1988 171
8. D. Li, T.J. Marks, and M.A. Ratner J. Phys. Chem. 96 1992 4325
9. E.N. Svendsen, C.S. Williand, and A.C. Albrecht J. Chem. Phys. 83 1985 5760
10. P. Hohenburg, and W. Kohn Phys. Rev. 136 1964 B864
11. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133
12. R.G. Parr, and W. Yang Density Functional Theory of Atoms and Molecules 1989 Oxford University Press Oxford
13. R.M. Dreizler, and E.K.U. Gross Density Functional Theory 1990 Springer Berlin
14. J.G. Snijders, B. Champagne, and B. Kirtman Phys. Rev. Lett. 83 1999 694
15. P. M-Sanchez, Q. Wu, and W. Yang J. Chem. Phys. 119 2003 11001
16. M.K. Harbola Chem. Phys. Lett. 217 1994 461
17. K.B. Sophy, and S. Pal J. Chem. Phys. 118 2003 10861
18. T. Clark, J. Chandrasekhar, and P.v.R. Schleyer J. Comput. Chem. 4 1983 294
19. A.D. Becke J. Chem. Phys. 98 1993 1372
20. M.W. Schmidt, K.K. Baldridge, and A. Boatz J. Comput. Chem. 14 1993 1347
21. S. Di Bella, M.A. Ratner, and T.J. Marks J. Am. Chem. Soc. 114 1992 5842
22. J.D. Augspurger, and C.E. Dykstra Int. J. Quantum Chem. 43 1992 135
23. L. Jensen, P.-O. Astrand, A. Osted, J. Kongsted, and K.V. Mikkelsen J. Chem. Phys. 116 2002 4001
24. G.F. Lipscomb, A.F. Garito, and S. Narang J. Chem. Phys. 75 1981 1509
25. T.J. Marks, and M.A. Ratner Angew. Chem. Int. Ed. Engl. 34 1995 155
26. H.E. Katz, G. Scheller, T.M. Putvinski, M.L. Schilling, and E.D. Chidsey Science 254 1991 1485
27. A. Datta, and K. Pati J. Chem. Phys. 118 2003 8420