Excitation and circular dichroism spectra of ( - )-(3aS, 7aS)-2-chalcogena-trans-hydrindans (Ch = S, Se, Te): SAC and SAC-CI calculations

Journal of Computational Chemistry

Volumn 29, Issue 4, 2008, Pages 612-621

  Honda, Yasushi ^a,b   Kurihara, Atsushi ^a   Hada, Masahiko ^a,b   Nakatsuji, Hiroshi ^c  

^a TOKYO METROPOLITAN UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c KYOTO UNIVERSITY   (Japan)

Author keywords

( ) (3aS,7aS) 2 tellura fran.s hydrindan; ( ) (3aS,7aS) 2 thia 'fl s hydrindan; ( ) 3aS,7aS> 2 selena ra .? hydrindan; Circular dichroism spectrum; Excitation spectrum; Oscillator strength; SAC SAC CI theory; Triplet excitation

Indexed keywords

EXCITATION SPECTRA; OSCILLATOR STRENGTH; TRIPLET EXCITATION;

CHALCOGENIDES; ELECTRONIC STRUCTURE; EXCITED STATES; TELLURIUM COMPOUNDS;

DICHROISM;

CHALCOGEN; HYDRINDACENE; INDENE DERIVATIVE; SULFUR DERIVATIVE; TELLURIUM; UNCLASSIFIED DRUG;

ARTICLE; CHEMISTRY; CIRCULAR DICHROISM; CONFORMATION; SPECTROPHOTOMETRY; STEREOISOMERISM;

CHALCOGENS; CIRCULAR DICHROISM; INDENES; MOLECULAR CONFORMATION; SPECTROPHOTOMETRY; STEREOISOMERISM; SULFUR COMPOUNDS; TELLURIUM;

EID: 39049158784     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20818     Document Type: Article

References (35)

1. Berova, N.; Nakanishi, K.; Woody, R.W., Eds. Circular Dichroism: Principles and Applications; Wiley-VCH: New York, 2000.
2. Uray, G.; Verdino, P.; Belaj, F.; Kappe, C. O.; Fabian, W. M. F. J Org Chem 2001, 66, 6685.
3. Pedersen, T. B.; Hansen, A. E. Chem Phys Lett 1995, 246. 1.
4. Hansen. A. E.; Bouman, T. D. J Am Chem Soc 1985, 107, 4828.
5. Diedrich, C.; Grimme, S. J Phys Chem A 2003, 107, 2524.
6. Guennic, B. L.; Hieringer, W.; Görling, A.; Autschbach, J. J Phys Chem A 2005, 109, 4836.
7. Autschbach, J.; Ziegler, T.; Gisbergen, S. J. A.; Baerends, E. J. J Chem Phys 2002, 116, 6930.
8. Autschbach, J.; Jorge, F. E.; Ziegler, T. Inorg Chem 2003, 42, 2867.
9. Shustov, G. V.; Kachanov, A. V.; Komeev, V. A., Kostyanovsky, R. G.; Rauk, A. J Am Chem Soc 1993, 115, 10267.
10. Shustov, G. V.; Kadorkina, G. K.; Kostyanovsky, R. G.; Rauk, A. J Am Chem Soc 1988, 110, 1719.
11. Rauk, A. J Am Chem Soc 1984, 106, 6517.
12. Rauk, A. J Am Chem Soc 1981, 103, 1023.
13. Ha, T. K.; Cencek, W. Chem Phys Lett 1991, 182, 519.
14. Nakatsuji, H.; Hirao, K. J Chem Phys 1978, 68, 2053.
15. Nakatsuji, H. Chem Phys Lett 1978, 59, 362.
16. Nakatsuji, H. Chem Phys Lett 1979, 67, 329.
17. Nakatsuji, H. In Computational Chemistry, Reviews of Current Trends, Vol. 2; Leszczynski, J., Ed.; World Scientific: Singapore, 1997; pp. 62-124.
18. Bureekaew, S.; Hasegawa, J.; Nakatsuji, H. Chem Phys Lett 2006, 425, 367.
19. Seino, J.; Honda, Y.; Hada, M.; Nakatsuji, H. J Phys Chem A 2006, 110, 10053.
20. Neubert, L. A.; Carmack, M. J Am Chem Soc 1974, 96, 943.
21. Laur, P. H. A. In Proceedings of the Third International Symposium on Organic Selenium and Tellurium Compounds; Cagniant, D., Kirsch, G., Eds.; Universite de Metz: Metz, 1979; pp. 219-299.
22. (a) Laur, P.; Hauser, H.; Gurst, J. H.; Mislow, K. J Org Chem 1967, 32, 498;
23. (b) Laur, P.; Hauser, H.; Gurst, J. H.; Mislow, K. J Org Chem 1967, 32, 3725 (Erratum).
24. Nakatsuji, H. Chem Phys 1983, 75, 425.
25. Nakatsuji, H.; Hasegawa, J.; Hada, M. J Chem Phys 1996, 104, 2321.
26. Tokita, Y.; Hasegawa, J.; Nakatsuji, H. J Phys Chem A 1998, 102, 1843.
27. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A. Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hase-gawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision B.2; Gaussian, Inc.: Pittsburgh, PA, 2003.
28. Hay, P. J.; Wadt, W. R. J Chem Phys 1985, 82, 284.
29. Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Andzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian Basis Set for Molecular Calculations; Elsevier: Amsterdam, 1984.
30. Dunning, T. H. Jr. J Chem Phys 1989, 90, 1007.
31. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J Chem Phys 1992, 96, 6796.
32. Dunning, T. H. Jr. J Chem Phys 1970, 53, 2823.
33. Check, C. E.; Faust, T. O.; Bailey, J. M.; Wright, B. J.; Gilbert, T. M.; Sunderlin, L. S. J Phys Chem A 2001, 105, 8111.
34. Rosenfield, J. S.; Moscowitz, A. J Am Chem Soc 1972, 94, 4797.
35. Cradock, S.; Whiteford, R. A. J Chem Soc Faraday II 1972, 268, 281.