Circular dichroism and absorption spectroscopy for three-membered ring compounds using symmetry-adapted cluster-configuration interaction (sac-ci) method

Bulletin of the Chemical Society of Japan

Volumn 82, Issue 10, 2009, Pages 1215-1226

  Miyahara, Tomoo ^a,b   Hasegawa, Jun Ya ^a,b,c   Nakatsuji, Hiroshi ^a,b  

^a Quantum Chemistry Research Institute Kyoto   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CD SPECTRA; CIRCULAR DICHROISM; CIRCULAR DICHROISM SPECTRA; CLUSTER-CONFIGURATION INTERACTION; CONFIGURATION INTERACTIONS; DIMETHYLOXIRANE; ETHYLENE OXIDES; EXPERIMENTAL SPECTRA; LOW-LYING EXCITED STATE; METHYL-OXIRANE; ORBITALS; OXIRANES; ROTATORY STRENGTH; RYDBERG ORBITALS; SINGLET EXCITED STATE; STERIC EFFECT; THREE-MEMBERED RINGS; ULTRA-VIOLET;

DICHROISM; ETHYLENE; EXCITED STATES; MOLECULAR VIBRATIONS;

CIRCULAR DICHROISM SPECTROSCOPY;

EID: 70350022360     PISSN: 00092673     EISSN: 13480634     Source Type: Journal    
DOI: 10.1246/bcsj.82.1215     Document Type: Article

References (52)

1. Circular Dichroism: Principles and Applications, 2nd ed., ed. by N. Berova, K. Nakanishi, R. W. Woody, Wiley-VCH, New York, 2000.
2. D. Cohen, M. Levi, H. Basch, A. Gedanken, J. Am. Chem. Soc. 1983, 105, 1738.
3. D. Cohen, M. Levi, B S. Green, R. Arad-Yellin, H. Basch, A. Gedanken, J. Phys. Chem. 1983, 87, 4585.
4. M. Carnell, S. D. Peyerimhoff, A. Breest, K. H. Gödderz, P. Ochmann, J. Hormes, Chem. Phys. Lett. 1991, 180, 477.
5. M. Carnell,S.Grimme, S. D. Peyerimhoff, Chem. Phys. 1994, 179, 385.
6. M. Carnell, S. D. Peyerimhoff, Chem. Phys. 1994, 183, 37.
7. K. Yabana, G. F. Bertsch, Phys. Rev. A 1999, 60, 1271.
8. 8S. Grimme, F. Furche, R. Ahlrichs, Chem. Phys. Lett. 2002, 361, 321.
9. J. Autschbach, T. Ziegler, S. J. A. van Gisbergen, E. J. Baerends, J. Chem. Phys. 2002, 116, 6930.
10. J. Autschbach, S. Patchkovskii,T.Ziegler, S. J. A. van Gisbergen, E. J. Baerends, J. Chem. Phys. 2002, 117, 581.
11. M. Pecul, K. Ruud, T. Helgaker, Chem. Phys. Lett. 2004, 388, 110.
12. A. C. Neto, F. E. Jorge, Chirality 2007, 19, 67.
13. K. Ruud, T. Helgaker, Chem. Phys. Lett. 2002, 352, 533.
14. C. Diedrich, S. Grimme, J. Phys. Chem. A 2003, 107, 2524.
15. M. C. Tam, N. J. Russ, T. D. Crawford, J. Chem. Phys. 2004, 121, 3550.
16. T. D. Crawford, Theor. Chem. Acc. 2006, 115, 227.
17. T. D. Crawford, M. C. Tam, M. L. Abrams, J. Phys. Chem. A 2007, 111, 12057.
18. T. D. Crawford, M. C. Tam, M. L. Abrams, Mol. Phys. 2007, 105, 2607.
19. K. Ruud, P. J. Stephens, F. J. Devlin, P. R. Taylor, J. R. Cheeseman, M. J. Frisch, Chem. Phys. Lett. 2003, 373, 606.
20. J. Kongsted, T. B Pedersen, M. Strange, A. Osted, A. E. Hansen, K. V. Mikkelsen, F. Pawlowski, P. Jorgensen, C. Hattig, Chem. Phys. Lett. 2005, 401, 385.
21. J. Kongsted, T. B Pedersen, L. Jensen, A. E. Hansen, K. V. Mikkelsen, J. Am. Chem. Soc. 2006, 128, 976.
22. A. Breest, P. Ochmann, F. Pulm, K. H. Godderz, M. Carnell, J. Hormes, Mol. Phys. 1994, 82, 539.
23. H. Koch, P. Joørgensen, J. Chem. Phys. 1990, 93, 3333.
24. H. Nakatsuji,K.Hirao, J. Chem. Phys. 1978, 68, 2053.
25. H. Nakatsuji, Chem. Phys. Lett. 1978, 59, 362.
26. H. Nakatsuji, Chem. Phys. Lett. 1979, 67, 329;
27. H. Nakatsuji, Chem. Phys. Lett. 1979, 67, 334.
28. H. Nakatsuji, in Computational Chemistry-Reviews of Current Trends, ed. by J. Leszczynski,WorldScientific, Singapore, 1997,Vol. 2, pp. 62-124.
29. J. Seino, Y. Honda, M. Hada, H. Nakatsuji, J. Phys. Chem. A 2006, 110, 10053.
30. Y. Honda, A. Kurihara, M. Hada, H. Nakatsuji, J. Comput. Chem. 2008, 29, 612.
31. S. Bureekaew, J. Hasegawa, H. Nakatsuji, Chem. Phys. Lett. 2006, 425, 367.
32. J. Wan, M. Hada, M. Ehara, H. Nakatsuji, J. Chem. Phys. 2001, 114, 842.
33. H. Nakatsuji, Bull. Chem. Soc. Jpn. 2005, 78, 1705.
34. J. Hasegawa, H. Nakatsuji, in Radiation Induced Molecular Phenomena in NucleicAcids, ed. by M. K. Shukla, J. Leszczynski, Springer, 2008, Chap. 4, pp. 93-124.
35. L. Rosenfeld, Z. Phys. 1928, 52, 161.
36. W. Moffitt, J. Chem. Phys. 1956, 25, 467.
37. M. Pericou-Cayere, M. Rerat, A. Dargelos, Chem. Phys. 1998, 226, 297.
38. M. J. Frisch, G. W. Trucks, H. B Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,M.Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,P.Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul,S.Clifford, J. Cioslowski,BB Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,R.L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian 03, Revision E.05, Gaussian, Inc., Pittsburgh, PA, 2003.
39. P. Hohenberg, W. Kohn, Phys. Rev. 1964, 136, B864.
40. W. Kohn, L. J. Sham, Phys. Rev. 1965, 140, A1133.
41. The Challenge of d and f Electrons, ed. by D. R. Salahub, M. C. Zerner, ACS, Washington, D.C., 1989.
42. R. G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules,Oxford Univ. Press, Oxford, 1989.
43. A. D. Becke, J. Chem. Phys. 1993, 98, 5648.
44. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
45. P. C. Hariharan, J. A. Pople, Theor. Chim. Acta 1973, 28, 213.
46. M. M. Francl,W. J.Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFrees, J. A. Pople, J. Chem. Phys. 1982, 77, 3654.
47. T. H. Dunning, Jr., J. Chem. Phys. 1989, 90, 1007.
48. D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 1993, 98, 1358.
49. T. H. Dunning, P. J. Hay, in Methods of Electronic Structure Theory, III, ed. by H. F. Schaefer, Plenum Press, New York, 1977.
50. H. Nakatsuji, Chem. Phys. 1983, 75, 425.
51. H. Basch, M. B Robin, N. A. Kuebler, C. Baker, D. W. Turner, J. Chem. Phys. 1969, 51, 52.
52. I. Tokue, A. Hiraya, K. Shobatake, J. Chem. Phys. 1989, 91, 2808.