A theoretical study of thionine: Spin-orbit coupling and intersystem crossing

Photochemical and Photobiological Sciences

Volumn 11, Issue 12, 2012, Pages 1860-1867

  Rodriguez Serrano, Angela ^a,b   Rai Constapel, Vidisha ^b   Daza, Martha C ^a   Doerr, Markus ^a,c   Marian, Christel M ^b  

^a UNIVERSIDAD INDUSTRIAL DE SANTANDER   (Colombia)

^b HEINRICH HEINE UNIVERSITY   (Germany)

^c UNIVERSIDAD SANTO TOMÁS   (Colombia)

Author keywords

[No Author keywords available]

Indexed keywords

PHENOTHIAZINE DERIVATIVE; THIONINE; WATER;

ARTICLE; CHEMISTRY; QUANTUM THEORY; THEORETICAL MODEL; THERMODYNAMICS; VACUUM;

MODELS, THEORETICAL; PHENOTHIAZINES; QUANTUM THEORY; THERMODYNAMICS; VACUUM; WATER;

EID: 84869998865     PISSN: 1474905X     EISSN: 14749092     Source Type: Journal    
DOI: 10.1039/c2pp25224d     Document Type: Article

References (36)

1. K. M. Gangotri R. C. Meena Use of reductant and photosensitizer in photogalvanic cells for solar energy conversion and storage: oxalic acid-methylene blue system J. Photochem. Photobiol. 2001 141 175
2. C. Lal Use of mixed dyes in a photogalvanic cell for solar energy conversion and storage: EDTA-thionine-azur-B system J. Power Sources 2004 164 926
3. F. Harris Z. Sayed S. Hussain D. A. Phoenix An investigation into potential of phenothiazinium-based photo-sensitisers to act as PDT agents Photodiagn. Photodyn. Ther. 2004 1 231
4. J. P. Tardivo A. Del Giglio C. Santos de Oliveira D. Santesso Gabrielli H. Couto Junqueira D. Batista Tadab D. Severino R. de Fatima Turchiello M. S. Baptista Methylene blue in photodynamic therapy: from basic mechanisms to clinical applications Photodiagn. Photodyn. Ther. 2005 2 175
5. E. M. Tuite J. M. Kelly Photochemical reactions of methylene blue and analogues with DNA and other biological substrates J. Photochem. Photobiol., B 1993 21 103
6. H. E. A. Kramer A. Maute Sensitized photooxygenation according to type I mechanism (radical mechanism) - part I. Flash photolysis experiments Photochem. Photobiol. 1972 15 7
7. D. R. Kearns Physical and chemical properties of singlet molecular oxygen Chem. Rev. 1971 71 395
8. A. Rodriguez-Serrano M. C. Daza M. Doerr C. M. Marian A quantum chemical investigation of the electronic structure of thionine Photochem. Photobiol. Sci. 2012 11 397
9. F. Furche R. Ahlrichs Adiabatic time-dependent density functional methods for excited state properties J. Chem. Phys. 2002 117 7433
10. S. Grimme M. Waletzke A combination of Kohn-Sham density functional theory and multi-reference configuration interaction methods J. Chem. Phys. 1999 111 5645
11. L. F. Epstein F. Karush E. Rabinowitch A spectrophotometric study of thionine J. Opt. Soc. Am. 1941 31 77
12. M. Nemoto H. Kokubun M. Koizumi Determination of S*-T transition probabilities of some xantene and thiazine dyes on the basis of T-energy transfer. II. Results in the aqueous solution Bull. Chem. Soc. Jpn 1969 42 1223 2464
13. M. G. Neumann M. J. Tiera The use of basic dyes as photochemical probes Química Nova 1993 16 4 280
14. S. Das P. V. Kamat Can H-aggregates serve as light-harvesting antennae? Triplet-triplet energy transfer between excited aggregates and monomer thionine in aersol-OT solutions J. Phys. Chem. B 1999 103 209
15. E. Rabinowitch L. F. Epstein Polymerization of dyestuffs in solution. Thionine and methylene blue J. Am. Chem. Soc. 1941 63 69
16. G. R. Haugen E. R. Hardwick Ionic association in aqueous solutions of thionine J. Phys. Chem. 1963 67 725
17. G. R. Haugen E. R. Hardwick Ionic association in solutions of thionine. II. Fluorescence and solvent effects J. Phys. Chem. 1965 69 2988
18. M. D. Archer M. I. C. Ferreira G. Porter C. J. Tredwell Picosecond study of Stern-Volmer quenching of thionine by ferrous ions Nouv. J. Chim. 1977 1 9
19. U. Steiner G. Winter H. E. A. Kramer Investigation of physical triplet quenching by electron donors J. Phys. Chem. 1977 81 1104
20. S. K. Lower M. A. El-Sayed The triplet state and molecular electronic processes in organic molecules Chem. Rev. 1966 66 199
21. J. Tatchen N. Gilka C. M. Marian Intersystem crossing driven by vibronic spin-orbit coupling: a case study on psoralen Phys. Chem. Chem. Phys. 2007 9 5209
22. S. Salzmann J. Tatchen C. M. Marian The photophysics of flavins: What makes the difference between gas phase and aqueous solution? J. Photochem. Photobiol., A 2008 198 221
23. S. Perun J. Tatchen C. M. Marian Singlet and triplet excited states and intersystem crossing in free-base porphyrin: TDDFT and DFT/MRCI study ChemPhysChem 2008 9 282
24. A. D. Becke Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 1993 98 5648
25. P. A. M. Dirac Quantum mechanics of many-electron systems Proc. R. Soc. London, Ser. A 1929 123 714
26. A. Schäfer C. Huber R. Ahlrichs Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr J. Chem. Phys. 1994 100 5829
27. TURBOMOLE V6.3 2011, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from http://www.turbomole.com
28. C. Kind, M. Reiher and J. Neugebauer, SNF Version 2.2.1: A Program Package for Numerical Frequency Analyses, Universität Erlangen, 1999-2002
29. J. Tatchen, Spin-verbotene photophysikalische Prozesse in organischen Molekuelen: Entwicklung quantenchemischer Methoden und Anwendung auf Psoralene, PhD thesis, Universität Düsseldorf, Germany, 2005
30. P. A. M. Dirac The quantum theory of the emission and absorption of radiation Proc. R. Soc. London, Ser. A 1927 114 243
31. G. Wentzel Über strahlungslose Quantensprünge Z. Phys. 1927 43 524
32. M. Kleinschmidt J. Tatchen C. M. Marian Spin-orbit coupling of DFT/MRCI wavefunctions: method, test calculations, and application to thiophene J. Comput. Chem. 2002 23 824
33. M. Kleinschmidt C. M. Marian Efficient generation of matrix elements for one-electron spin-orbit operators Chem. Phys. 2005 311 71
34. M. Kleinschmidt J. Tatchen C. M. Marian SPOCK.CI: a multireference spin-orbit configuration interaction method for large molecules J. Chem. Phys. 2006 124 124101
35. B. A. Heß C. M. Marian U. Wahlgren O. Gropen A mean-field spin-orbit method applicable to correlated wavefunctions Chem. Phys. Lett. 1996 251 365
36. N. J. Turro, V. Ramamurthy and J. C. Scaiano, Principles of Molecular Photochemistry: An Introduction, University Science Books, Sausalito, CA, 2009