Electronic states of emodin and its conjugate base. Synchrotron linear dichroism spectroscopy and quantum chemical calculations

Chemical Physics

Volumn 352, Issue 1-3, 2008, Pages 167-174

  Nguyen, Son Chi ^a   Vilster Hansen, Bjarke Knud ^a   Hoffmann, Søren Vrønning ^b   Spanget Larsen, Jens ^a  

^a ROSKILDE UNIVERSITY   (Denmark)

^b AARHUS UNIVERSITY   (Denmark)

Author keywords

Electronic transitions; Hydroxyanthraquinones; Linear dichroism; Polarization directions; Solvation models; Synchrotron radiation; Time dependent density functional theory (TD DFT); Transition moments

Indexed keywords

EID: 84962345503     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2008.06.007     Document Type: Article

References (51)

1. Thomson R.H. Naturally Occurring Quinones vol. 3 (1987), Chapman and Hall, London and New York vol. 4, 1997
2. Harbourne J.B., Baxter H., and Moss G.P. Phytochemical Dictionary. second ed. A Handbook of Bioactive Compounds from Plants (1999), Taylor & Francis, London, UK
3. Izhaki I. New Phytolog. 155 (2002) 205
4. Qu H., Ma Y., Yu K., and Cheng Y. J. Pharm. Biomed. Anal. 43 (2007) 66
5. Olsen B.B., Bjørling-Poulsen M., and Guerra B. Int. J. Biochem. Cell Biol. 39 (2007) 227
6. Wang L., Lin L., and Ye B. J. Pharm. Biomed. Anal. 42 (2006) 625
7. Vargas F., Rivas C., and Medrano M. Toxicol. Mech. Methods 14 (2004) 227
8. Fabriciova G., Sanchez-Cortes S., Garcia-Ramos J.V., and Miskovsky P. Biopolymers 74 (2004) 125
9. Pal T., and Jana N.R. Analyst 118 (1993) 1337
10. Wang D., Yang G., and Song X. Electrophoresis 22 (2001) 464
11. Fain V.Y., Zaitsev B.E., and Ryabov M.A. Chem. Nat. Compd. 41 (2005) 501
12. Myrvold B.O., Spanget-Larsen J., and Thulstrup E.W. Chem. Phys. 104 (1986) 305
13. Madsen F., Terpager I., Olskær K., and Spanget-Larsen J. Chem. Phys. 165 (1992) 351
14. Andersen K.B., Chen E., Hansen A., Hansen D.C., Hutters M.B., and Spanget-Larsen J. Acta Chem. Scand. 47 (1993) 419
15. Andersen K.B., and Spanget-Larsen J. Spectrochim. Acta A 53 (1997) 2615
16. Møller S., Andersen K.B., Spanget-Larsen J., and Waluk J. Chem. Phys. Lett. 291 (1998) 51
17. Michl J., and Thulstrup E.W. Spectroscopy with Polarized Light. Solute Alignment by Photoselection, in Liquid Crystals, Polymers, and Membranes (1986), VCH-Wiley, Deerfield Beach, FL (paperback edition 1995)
18. Rodger A., and Nordén B. Circular Dichroism and Linear Dichroism (1997), Oxford University Press, UK
19. N.C. Son, Master's Thesis, Roskilde University, 2005.
20. N.C. Son, B.K.V. Hansen, J. Spanget-Larsen, PSOS Electronic Newsletter, 2005. .
21. Eden S., Limão-Vieira P., Hoffmann S.V., and Mason N.J. Chem. Phys. 323 (2006) 313
22. Nobre M., Fernandes A., Ferreira da Silva F., Antunes R., Almeida D., Kokhan V., Hoffmann S.V., Mason N.J., Eden S., and Limão-Vieira P. Phys. Chem. Chem. Phys. (2008) 10.1039/b708580j
23. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., 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., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Bakken V., 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., and Pople J.A. Gaussian 03, Revision C.02 (2004), Gaussian, Inc., Wallingford, CT
24. Becke A.D. J. Chem. Phys. 97 (1992) 9173
25. Becke A.D. J. Chem. Phys. 98 (1993) 5648
26. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
27. Bauernschmitt R., and Ahlrichs R. Chem. Phys. Lett. 256 (1996) 454
28. Casida M.E., Jamorski C., Casida K.C., and Salahub D.R. J. Chem. Phys. 108 (1998) 4439
29. Stratmann R.E., Scuseria G.E., and Frisch M.J. J. Chem. Phys. 109 (1998) 8218
30. Stener M., Fronzoni G., Toffoli D., and Decleva P. Chem. Phys. 282 (2002) 337
31. Monat J.E., Rodriguez J.H., and McCusker J.K. J. Phys. Chem. A 106 (2002) 7399
32. In: Marques M.A.L., Ullrich C.A., Nogueira F., Rubio A., Burke K., and Gross E.K.U. (Eds). Time-Dependent Density Functional Theory. Lecture Notes in Physics vol. 706 (2006), Springer, Berlin, Heidelberg, New York
33. Miertuš S., Scrocco S., and Tomasi J. Chem. Phys. 55 (1981) 117
34. Tomasi J., Bonaccorsi R., Cammi R., and Valle F.J. J. Mol. Struct. (Theochem.) 234 (1991) 401
35. Tomasi J., and Bonaccorsi R. Croat. Chem. Acta 65 (1992) 29
36. Tomasi J., and Persico M. Chem. Rev. 94 (1994) 2027
37. Tomasi J., Mennucci B., and Cammi R. Chem. Rev. 105 (2005) 2999
38. Jacquemin D., Assfeld X., Preat J., and Perpète E.A. Mol. Phys. 105 (2007) 325
39. Aquilante F., Cossi M., Crescenzi O., Scalmani G., and Barone V. Mol. Phys. 101 (2003) 1945
40. Cossi M., and Crescenzi O. J. Chem. Phys. 118 (2003) 8863
41. Chalmet S., Rinaldi D., and Ruiz-López M.F. Int. J. Quantum Chem. 84 (2001) 559
42. Pliego Jr. J.R., and Riveros J.M. J. Phys. Chem. A 105 (2001) 7241
43. Pliego Jr. J.R., and Riveros J.M. J. Phys. Chem. A 106 (2002) 7434
44. Kelly C.P., Cramer C.J., and Truhlar D.G. J. Chem. Theory Comput. 1 (2005) 1133
45. Kelly C.P., Cramer C.J., and Truhlar D.G. J. Phys. Chem. A 110 (2006) 2493
46. Fabian J., and Nepraš M. Collection Czech. Chem. Commun. 45 (1980) 2605
47. Smulevich G., Foggi P., Feis A., and Marzocchi M.P. J. Chem. Phys. 87 (1987) 5664
48. Arzhantsev S.Y., Takeuchi S., and Tahara T. Chem. Phys. Lett. 330 (2000) 83
49. Neuwahl F.V.R., Bussotti L., Righini R., and Buntinx G. Phys. Chem. Chem. Phys. 3 (2001) 1277
50. Reed A.E., Curtiss L.A., and Weinhold F. Chem. Rev. 88 (1988) 899
51. B.K.V. Hansen, S.V. Hoffmann, P.W. Thulstrup, J. Spanget-Larsen, PSOS Electronic Newsletter, 2007. .