Estimation of electronic coupling for singlet excitation energy transfer

Journal of Physical Chemistry C

Volumn 118, Issue 3, 2014, Pages 1478-1483

  Voityuk, Alexander A ^a,b  

^a INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

^b UNIVERSITY OF GIRONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC COUPLING; EXCITON DELOCALIZATION; INTERMOLECULAR DISTANCE; OSCILLATOR STRENGTHS; QUANTUM-MECHANICAL CALCULATION; SHORT-RANGE AND LONG-RANGE INTERACTIONS; TRANSITION DIPOLE MOMENTS; VERTICAL EXCITATION ENERGY;

ENERGY TRANSFER; EXCITATION ENERGY; EXCITONS;

CHROMOPHORES;

EID: 84893096797     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp410802d     Document Type: Article

References (33)

1. Scholes, G. D. Long-range resonance energy transfer in molecular systems Annu. Rev. Phys. Chem. 2003, 54, 57-87
2. Bredas, J. L.; Beljonne, D.; Coropceanu, V.; Cornil, J. Charge-transfer and energy-transfer processes in pi-conjugated oligomers and polymers: A molecular picture Chem. Rev. 2004, 104, 4971-5003
3. Beljonne, D.; Curutchet, C.; Scholes, G. D.; Silbey, R. Beyond Förster Resonance Energy Transfer in Biological and Nanoscale Systems J. Phys. Chem. B 2009, 113, 6583
4. You, Z.-Q.; Hsu, C.-P. Theory and Calculation for the Electronic Coupling in Excitation Energy Transfer Int. J. Quantum Chem. 2014, 114, 102-115
5. Förster, T. Zwischenmolekulare Energiewanderung und Fluoreszenz Ann. Phys. 1948, 2, 55-75
6. Chang, J. C. Monopole Effects on Electronic Excitation Interactions between Large Molecules. 1. Application to Energy-Transfer in Chlorophylls J. Chem. Phys. 1977, 67, 3901-3909
7. Marguet, S.; Markovitsi, D.; Millie, P.; Sigal, H.; Kumar, S. Influence of disorder on electronic excited states: An experimental and numerical study of alkylthiotriphenylene columnar phases J. Phys. Chem. B 1998, 102, 4697-4710
8. Kistler, K. A.; Spano, F. C.; Matsika, S. A Benchmark of Excitonic Couplings Derived from Atomic Transition Charges J. Phys. Chem. B 2013, 117, 2032-2044
9. Hsu, C.-P.; You, Z.-Q.; Chen, H.-C. H. Characterization of the short-range couplings in excitation energy transfer J. Phys. Chem. C 2008, 112, 1204-1212
10. Voityuk, A. A.; Rosch, N. Fragment charge difference method for estimating donor-acceptor electronic coupling: Application to DNA π-stacks J. Chem. Phys. 2002, 117, 5607-5616
11. Subotnik, J. E.; Cave, R. J.; Steele, R. P.; Shenvi, N. The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions J. Chem. Phys. 2009, 130, 234102
12. Alguire, E.; Subotnik, J. E. Optimal diabatic states based on solvation parameters J. Chem. Phys. 2012, 137, 194108
13. Vura-Weis, J.; Newton, M. D.; Wasielewski, M. R.; Subotnik, J. E. Characterizing the Locality of Diabatic States for Electronic Excitation Transfer By Decomposing the Diabatic Coupling J. Phys. Chem. C 2010, 114, 20449-20460
14. Kaduk, B.; Kowalczyk, T.; Van Voorhis, T. Constrained Density Functional Theory Chem. Rev. 2012, 112, 321-370
15. Plasser, F.; Lischka, H. Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations J. Chem. Theory Comput. 2012, 8, 2777-2789
16. Plasser, F.; Aquino, A. J. A.; Hase, W. L.; Lischka, H. UV Absorption Spectrum of Alternating DNA Duplexes. Analysis of Excitonic and Charge Transfer Interactions J. Phys. Chem. A 2012, 116, 11151-11160
17. Cave, R. J.; Newton, M. D. Calculation of Electronic Coupling Matrix Elements for Ground and Excited State Electron Transfer Reactions: Comparison of the Generalized Mulliken-Hush and Block Diagonalization Methods J. Chem. Phys. 1997, 106, 9213-9226
18. Subotnik, J. E.; Yeganeh, S.; Cave, R. J.; Ratner, M. A. Constructing Diabatic States From Adiabatic States: Extending Generalized Mulliken-Hush to Multiple Charge Centers with Boys Localization J. Chem. Phys. 2008, 129, 244101
19. Harcourt, R. D.; Scholes, G. D.; Ghiggino, K. P. Rate expressions for excitation transfer: II Electronic considerations J. Chem. Phys. 1994, 101, 10521-10525
20. Scholes, G. D.; Harcourt, R. D.; Ghiggino, K. P. Rate expressions for excitation transfer: III. An ab initio study of electronic factors in excitation transfer and exciton resonance interactions J. Chem. Phys. 1995, 102, 9574-9581
21. Cave, R. J; Newton, M. D. Multi-State Treatments of the Electronic Coupling in Donor-Bridge-Acceptor Systems: Insights and Caveats from a Simple Model. J. Phys. Chem. A, in press, DOI: 10.1021/jp408913k.
22. Voityuk, A. A. Electronic coupling for charge transfer in donor-bridge-acceptor systems. Performance of the two-state FCD model Phys. Chem. Chem. Phys. 2012, 14, 13789-13793
23. Finley, J.; Malmqvist, P. A.; Roos, B. O.; Serrano-Andres, L. The multi-state CASPT2 method Chem. Phys. Lett. 1998, 288, 299-306
24. Aquilante, F.; De Vico, L.; Ferre, N.; Ghigo, G.; Malmqvist, P.-A.; Neogrady, P.; Pedersen, T. B.; Pitonak, M.; Reiher, M.; Roos, B. O.; Serrano-Andrés, L.; Urban, M.; Veryazov, V.; Lindh, R. MOLCAS 7: The next generation J. Comput. Chem. 2010, 31, 224-247
25. Schreiber, M.; Silva, M. R. J.; Sauer, S. P. A.; Thiel, W. Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3 J. Chem. Phys. 2008, 128, 134110
26. Markovitsi, D.; Sage, E.; Lewis, F. D.; Davies, J., Eds. Themed Issue: Interaction of UV radiation with DNA. Photochem. Photobiol. Sci. 2013, 12, 1245-1556.
27. Middleton, C. T.; de La Harpe, K.; Su, C.; Law, Y. K.; Crespo-Hernandez, C. E.; Kohler, B. DNA Excited-State Dynamics: From Single Bases to the Double Helix Annu. Rev. Phys. Chem. 2009, 60, 217-239
28. Markovitsi, D.; Gustavsson, T.; Talbot, F. Excited states and energy transfer among DNA bases in double helices Photochem. Photobiol. Sci. 2007, 6, 717-724
29. Markovitsi, D.; Onidas, D.; Gustavsson, T.; Talbot, F.; Lazzarotto, E. Collective behavior of Franck-Condon excited states and energy transfer in DNA double helices J. Am. Chem. Soc. 2005, 127, 17130-17131
30. Tonzani, S.; Schatz, G. C. Electronic excitations and spectra in single-stranded DNA J. Am. Chem. Soc. 2008, 130, 7607-7612
31. Santoro, F.; Barone, V.; Improta, R. Excited States Decay of the A-T DNA: A PCM/TD-DFT Study in Aqueous Solution of the 9-Methyl-adenine 1-methyl-thymine Stacked Tetramer J. Am. Chem. Soc. 2009, 131, 15232-15245
32. Voityuk, A. A. Conformational dependence of the electronic coupling for singlet excitation energy transfer in DNA. INDO/S study Phys. Chem. Chem. Phys. 2010, 12, 7403-7408
33. Curutchet, C.; Voityuk, A. A. Triplet-Triplet Energy Transfer in DNA: A Process that Occurs on the Nanosecond Timescale Angew. Chem., Int. Ed. 2011, 50, 1820-1822