The triplet state of indigo: Electronic structure calculations

Chemical Physics Letters

Volumn 449, Issue 1-3, 2007, Pages 11-17

  Ngan, Vu Thi ^a,b   Gopakumar, G ^a   Hue, Tran Thanh ^b   Nguyen, Minh Tho ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b HANOI NATIONAL UNIVERSITY OF EDUCATION   (Viet Nam)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ENERGY GAP; EXCITATION ENERGY; IONIZATION POTENTIAL; SPIN DYNAMICS;

ELECTRON LOCALIZATION FUNCTION; SINGLET-TRIPLET GAPS; SPIN DENSITY ANALYSIS;

ELECTRONIC STRUCTURE;

EID: 36048936725     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.10.015     Document Type: Article

References (31)

1. Travis A.S. In: Rappoport Z. (Ed). The Chemistry of Anilines (2007) Part 1, Chapter 1, pp. 1-74, including a brief history of indigo
2. Wyman G.M., and Brode W.R. J. Am. Chem. Soc. 73 (1951) 1487
3. Wyman G.M., Zarnegar B.M., and Whitten D.G. J. Phys. Chem. 77 (1973) 2584
4. Kirsch A.D., and Wyman G.M. J. Phys. Chem. 79 (1975) 543 and 81 (1977) 413
5. Gorner H., and Schulte-Frohlinde D. Chem. Phys. Lett. 66 (1979) 363
6. Schulte-Frohlinde D., Hermann H., and Wyman G.M. Z. Physik. Chem. 101 (1976) 115
7. Luhmann U., Wentz F.G., Knierem B., and Luttke W. Chem. Ber. 111 (1978) 3233 and references therein
8. Fabian J. Theor. Chem. Acc. 106 (2001) 199
9. Guillaumont D., and Nakamura S. Dyes Pigments 46 (2000) 85
10. Jacquemin D., Preat J., Wathelet V., and Perpete E. J. Mol. Struct. Theochem 731 (2005) 67
11. Klessinger M. Dyes Pigments 3 (1982) 235
12. Seixas de Melo J.S., Rondao R., Burrows H.D., Melo M.J., Navaratnam S., Edge R., and Voss G. ChemPhysChem 7 (2006) 2303
13. Seixas de Melo J., Moura A.P., and Melo M.J. J. Phys. Chem. A 108 (2004) 6975
14. Seixas de Melo J., Burrows H.D., Serpa C., and Arnaut L.G. Angew. Chem. Int. Ed. Engl. 46 (2007) 2094
15. Rademacher P., and Kowski K. Chem. Ber. 125 (1992) 1773
16. Bauer H., Kowski K., Kuhn H., Luttke W., and Rademacher P. J. Mol. Struct. 445 (1998) 277
17. Rademacher P., Kowski K., Hermann H., and Lüttke W. Eur. J. Org. Chem. 63 (1999) 3191
18. Slattery D.K., Linkous C.A., Gruhn N.E., and Baum J.C. Dyes Pigments 49 (2001) 21
19. Frisch M.J., et al. Gaussian 03, Revision D02 (2006), Gaussian Inc., Wallingford, CT
20. Runge E., and Gross E.K.U. Phys. Rev. Lett. 52 (1984) 997
21. Becke A.D., and Edgecombe K.E. J. Chem. Phys. 92 (1990) 5397
22. Savin A., Nesper R., Wengert S., and Fassler T.F. Angew. Chem. Int. Ed. Engl. 36 (1997) 1808
23. Hou X.J., Quan P., Höltzl T., Veszpremi T., and Nguyen M.T. J. Phys. Chem. A 109 (2005) 10396
24. Gopakumar G., Nguyen V.S., and Nguyen M.T. J. Mol. Struct. Theochem 811 (2007) 77
25. Noury S., Krokidis X., Fuster F., and Silvi B. Topmod Package (1998), Université Pierre et Marie Curie, Paris
26. Laaksonen L. J. Mol. Graph. 10 (1992) 33
27. Bergman D.L., Laaksonen L., and Laaksonen A. J. Mol. Graph. Model. 15 (1997) 301
28. Schleyer P.v.R., Maerker C., Dransfeld A., Jiao H., and Hommes N.J.R.v.E. J. Am. Chem. Soc. 118 (1996) 3671
29. Chen J., Wannere C.S., Corminboeuf C., Puchta R., and Schleyer P.v.R. Chem. Rev. 105 (2005) 3842
30. Borden W.T., and Davison E.R. J. Am. Chem. Soc. 99 (1977) 4587
31. Wiberg K.B. Tetrahedron 24 (1968) 1083