Electronic structure and nonlinear optical properties of model push-pull polyenes with modified indanone groups: A theoretical investigation

Computers and Chemistry

Volumn 24, Issue 3-4, 2000, Pages 369-380

  Szymusiak, Henryk ^a   Zieliński, Ryszard ^a   Domagalska, Beata W ^b   Wilk, Kazimiera A ^b  

^a POZNA UNIVERSITY OF ECONOMICS AND BUSINESS   (Poland)

^b WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

Bond length alternation; Global softness; Hyperpolarizability; Polarizability; Quantum chemical calculations; Raman spectra of conjugated polyenes with indanone moiety

Indexed keywords

EID: 0000556047     PISSN: 00978485     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0097-8485(99)00082-0     Document Type: Article

References (23)

1. Abe, J., Shirai, Y., Nemoto, N., Miyata, F., Nagase, Y., 1997. J. Phys. Chem. B 101, 576.
2. Blanchard-Desce, M., Alain, V., Bedworth, P.V., Marder, S.R., Fort, A., Runser, C., Barzoukas, M., Lebus, S., Wortmann, M., 1997. Chem. Eur. J. 3, 1091.
3. Bourhill, G., Bredas, J.-L., Cheng, L.-T., Marder, S.R., Meyers, F., Perry, J.W., Tiemann, B.G., 1994. J. Am. Chem. Soc. 116, 2619.
4. Bredas, J.-L., Cornil, J., Beljonne, D., Dos Santos, D.A., Shuai, A., 1999. Acc. Chem. Res. 32, 267.
5. Bredas, J.-L., Meyers, F., Pierce, B.M., Zyss, J., 1992. J. Am. Chem. Soc. 114, 4928.
6. Doerksen, R.J., Thakhar, A.J., 1998. J. Phys. Chem. A 102, 4679.
7. Drenth, W., Wiebenga, E.H., 1955. Acta Crystallogr. 8, 755.
8. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, J.A., Jr., Stratmann, R.E., Burant, J.C., Dapprich, S., Millam, J.M., Daniels, A.D., Kudin, K.N., Strain, M.C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Petersson, G.A., Ayala, P.Y., Cui, Q., Morokuma, K., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Cioslowski, J., Ortiz, J.V., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Gonzalez, C., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Andres, J.L., Gonzalez, C., Head-Gordon, M., Replogle, E.S., Pople, J.A., 1998. Gaussian Inc., Pittsburgh PA.
9. Groth, P., 1987. Acta Chem. Scand. B 41, 547.
10. HyperChem ver. 5.1 for MS-Windows, 1998. Hypercube Inc. and Autodesk Inc.
11. Jacquemin, D., Champagne, B., Andre, J.-M., 1995. Chem. Phys. 197, 107.
12. Marder, S.R., Perry, J.W., Tiemann, B.G., Gorman, C.B., Gilmour, S., Biddle, S.L., Bourhill, G., 1993. J. Am. Chem. Soc. 115, 2524.
13. Meyers, F., Marder, S.R., Pierce, B.M., Bredas, J.-L., 1994. J. Am. Chem. Soc. 116, 10703.
14. Morley, J.O., 1995. J. Phys. Chem. 99, 10166.
15. Oudar, J.L., 1977. J. Chem. Phys. 67, 446.
16. Papadoulos, M.G., Raptis, S.G., Demetrouplos, I.N., Nasiou, S.M., 1998. Theor. Chem. Acc. 99, 124.
17. Parr, R.G., Pearson, R.G., 1983. J. Am. Chem. Soc. 105, 7512.
18. Roy, R.K., Krishnamurti, S., Geerlings, P., Pal, S., 1998. J. Phys. Chem. 102, 3746.
19. Simón-Manso, Y., Fuentealba, P., 1998. J. Phys. Chem. A 102, 2029.
20. Stewart, J.J.P., Rossi, I., Hu, W.-P., Lynch, G.C., Liu, Y.-P. Truhlar, D.G., 1995. MOPAC-ver. 5.0. University of Minnesota, Minneapolis.
21. Ulman, A., Willand, C.S., Kohler, W., Robello, D.R., Williams, D.J., Handley, L., 1990. J. Am. Chem. Soc. 112, 7083.
22. Williams, D.J., 1984. Angew. Chem. Int. Engl. Ed. 23, 690.
23. Zhang, Y., Zhao, C.Y., Fang, W.H., You, X.Z., 1997. Theor. Chem. Acc. 96, 129.