Ab initio investigation of the structure and nonlinear optical properties of five-membered heterocycles containing sulfur

Chemical Physics

Volumn 298, Issue 1-3, 2004, Pages 29-36

  Spassova, Milena ^a   Enchev, Venelin ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY   (Bulgaria)

Author keywords

[No Author keywords available]

Indexed keywords

HETEROCYCLIC COMPOUND; IMIDAZOLE DERIVATIVE; POLYENE; RHODANINE; SULFUR DERIVATIVE; THIAZOLE DERIVATIVE;

AB INITIO CALCULATION; ADDITION REACTION; ARTICLE; ATOM; CORRELATION ANALYSIS; ELECTRON; HYPERPOLARIZATION; MATHEMATICAL COMPUTING; STRUCTURE ANALYSIS; SUBSTITUTION REACTION;

EID: 1242293050     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2003.11.001     Document Type: Article

References (51)

1. El-Gogary T., El-Bindary A.A., Hilali A. Spectrochim. Acta, part A. 58:2002;447.
2. Andreocci M.V., Cauletti C., Sestili L. Spectrochim. Acta. 40:1984;1087.
3. Enchev V., Petkov I., Chorbadjiev S. Struct. Chem. 5:1994;225.
4. Enchev V., Chorbadjiev S., Jordanov B. Chem. Heterocycl. Comp. 38:2002;1110.
5. Girard M., Dreux C. Bull. Soc. Chim. Fr. 8:1968;3477.
6. Hilal R., Ead H., Osman A. Appl. Spectr. 32:1978;557.
7. Simon I., Andre J.-J. Lehn J.-M., Rees C.W. Molecular Semiconductors. 1985;Springer, Berlin.
8. Nüesch F., Gratzel M. Chem. Phys. 193:1995;1.
9. Wang Z., Shi H., Yang Z., Wang L., Shi A. Acta Chim. Sinica. 52:1994;1188.
10. Francis C., White K., Boyd G., Moshrefzadeng R., Mohaparta S., Radeliftte M., Trend J., Williams R. Chem. Mater. 5:1993;506.
11. Rao V., Jen A., Caldwell J. Tetrahedron Lett. 35:1994;3849.
12. Blanchard-Desce M., Alan V., Midrier L., Wortmann R., Lebus S., Glania C., Kramer P., Fort A., Muller J., Barzoukas M. J. Photochem. Photobiol. A. 105:1997;115.
13. Ikeda H., Sakai T., Kawasaki K. Chem. Phys. Lett. 179:1991;551.
14. Ikeda H., Kawabe Y., Sakai T., Kawa K. Chem. Lett. 1989;1803.
15. Kirk-Othmer, Encyclopedia of Chemical Technology, third ed., vol. 12, Wiley, New York, 1980, pp. 692-700.
16. Kleinpeter E. Struct. Chem. 8:1997;161.
17. Yadav A., Yadav V.K. J. Molec. Struct. (Theochem). 315:1994;245.
18. Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S.J., Windus T.L., Dupuis M., Montgomery J.A. J. Comput. Chem. 14:1993;1347.
19. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98, Revision A.7, Gaussian, Inc., Pittsburgh PA, 1998.
20. Cohen H.D., Roothaan C.C.J. J. Chem. Phys. 43:1965;S34.
21. Jacquemin D., Champagne B., André J.M. Int. J. Quantum Chem. 68:1997;679.
22. Champagne B., Kirtman B. Nalwa H.S. Handbook of Advanced Electronic and Photonic Materials and Devices. Nonlinear Optical Materials. 9:2001;63 Academic Press, San Diego. (Chapter 2).
23. Elguero J., Marzin C., Katritzky A.R., Linda P. The Tautomerism of Heterocycles. 1976;Academic Press, New York. pp. 453, 457, 462.
24. Valls N., Segarra V.M., Alcalde E., Marin A., Elguero J. J. Prakt. Chem. 327:1985;251.
25. Form G.R., Raper E.S., Downie T.C. Acta Cryst. B. 31:1975;2181.
26. van der Helm D., Lessor A.E., Merritt L.L. Acta Cryst. 15:1962;1227.
27. Walker L.A., Folting K., Merritt L.L. Acta Crystall. B. 25:1969;88.
28. Hinchliffe A., Soscun M.H.J. J. Mol. Struct. (Theochem). 331:1995;109.
29. Hurst G.J.B., Dupuis M., Clementi E. J. Chem. Phys. 89:1988;385.
30. Perez J., Dupuis M. J. Phys. Chem. 95:1991;6525.
31. Hariharan P.C., Pople J.A. Theor. Chim. Acta. 28:1973;213.
32. Krishnan R., Binkley J.S., Seeger R., Pople J.A. J. Chem. Phys. 72:1980;650.
33. McLean A.D., Chandler G.S. J. Chem. Phys. 72:1980;5639.
34. Papadopoulos M.G., Waite J. J. Mol. Struct. (Theochem). 235:1991;137.
35. Velders G.J.M., Feil D. J. Phys. Chem. 96:1992;10725.
36. Stähelin M., Burland D.M., Rice J.E. Chem. Phys. Lett. 191:1992;245.
37. Varanasi P.R., Jen A.K.-Y., Chandrasekhar J., Namboothiri I.N.N., Rathna A. J. Am. Chem. Soc. 118:1996;12443.
38. Abe J., Shirai Y. J. Am. Chem. Soc. 118:1996;4705.
39. Verbiest T., Houbrechts S., Kauranen M., Clays K., Persoons A. J. Mater. Chem. 7:1997;2175.
40. Albert I.D.L., Marks T.J., Ratner M.A. J. Am. Chem. Soc. 119:1997;6575.
41. Neykov G., Enchev V., Monev V., Kanev I. Molec. Engin. 5:1995;347.
42. Rao V.P., Jen A.K.-Y., Wong K.Y., Drost K.J. Tetrahedron Lett. 34:1993;1747.
43. Wong K.Y., Jen A.K.-Y., Rao V.P. Phys. Rev. A. 49:1994;3077.
44. Wong K.Y., Jen A.K.-Y., Rao V.P., Drost K.J. J. Chem. Phys. 100:1994;6818.
45. Rao V.P., Cai Y., Jen A.K.-Y. J. Chem. Soc., Chem. Commun. 1994;1689.
46. Dirk C.W., Katz H.E., Schilling M.L., King L.A. Chem. Mater. 2:1990;700.
47. Cheng L.T., Tam W., Marder S.R., Stiegman A.E., Rikken G., Sprangler C.W. J. Phys. Chem. 95:1991;10631.
48. Zhu P., Wang P., Ye C. Chem. Phys. Lett. 311:1999;306.
49. Morley J.O. Int. J. Quantum Chem. 61:1997;991.
50. Pan F., Wong M.S., Gramlich V., Bosshard C., Gnter P. J. Am. Chem. Soc. 118:1996;6315.
51. Champagne B., Legrand Th., Perpte E.A., Quinet O., Andr J.M. Coll. Czech. Chem. Commun. 63:1998;1295.