The electronic couplings in electron transfer and excitation energy transfer

Accounts of Chemical Research

Volumn 42, Issue 4, 2009, Pages 509-518

  Hsu, Chao Ping ^a  

^a INSTITUTE OF CHEMISTRY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

SOLVENT;

ALGORITHM; ARTICLE; CHEMISTRY; ELECTRON; ELECTRON TRANSPORT; ENERGY TRANSFER;

ALGORITHMS; ELECTRON TRANSPORT; ELECTRONS; ENERGY TRANSFER; SOLVENTS;

EID: 66449116600     PISSN: 00014842     EISSN: None     Source Type: Journal    
DOI: 10.1021/ar800153f     Document Type: Article

References (58)

1. Spanggaard, H.; Krebs, F. C. A Brief History of the Development of Organic and Polymeric Photovoltaics. Sol. Energy Mater. Sol. Cells 2004, 83, 125-146.
2. Shirota, Y.; Kageyama, H. Charge Carrier Transporting Molecular Materials and Their Applications in Devices. Chem. Rev. 2007, 107, 953-1010. (Pubitemid 46744778)
3. Gray, H. B.; Winkler, J. R. Electron Tunneling through Proteins. Q. Rev. Biophys. 2003, 36, 341-372. (Pubitemid 38268661)
4. McLendon, G.; Hake, R. Interprotein Electron Transfer. Chem. Rev. 1992, 92, 481-490.
5. Cogdell, R. J.; Howard, T. D.; Bittl, R.; Schlodder, E.; Geisenheimer, I.; Lubitz, W. How Carotenoids Protect Bacterial Photosynthesis. Philos. Trans. R. Soc. London, Ser. B 2000, 355, 1345-1349.
6. Bässler, H. Charge Transport in Disordered Organic Photoconductors: A Monte Carlo Simulation Study. Phys. Status Solidi B 1993, 175, 15-56.
7. Kenkre, V. M.; Andersen, J. D.; Dunlap, D. H.; Duke, C. B. Unified Theory of the Mobilities of Photoinjected Electrons in Naphthalene. Phys. Rev. Lett. 1989, 62, 1165-1168.
8. Newton, M. D. Quantum Chemical Probes of Electron-Transfer Kinetics: The Nature of Donor-Acceptor Interactions. Chem. Rev. 1991, 91, 767-792.
9. Bredas, J. L.; Beljonne, D.; Coropceanu, V.; Cornil, J. Charge-Transfer and Energy-Transfer Processes in p-Conjugated Oligomers and Polymers: A Molecular Picture. Chem. Rev. 2004, 104, 4971-5004.
10. Prytkova, T. R.; Kurnikov, I. V.; Beratan, D. N. Coupling Coherence Distinguishes Structure Sensitivity in Protein Electron Transfer. Science 2007, 315, 622-625. (Pubitemid 46214702)
11. Marcus, R. A. On the Theory of Oxidation-Reduction Reactions Involving Electron Transfer. I. J. Chem. Phys. 1956, 24, 966-978.
12. Förster, Th. Zwischenmolekulare Energiewanderung und Fluoreszenz. Ann. Phys. (Leipzig) 1948, 437, 55-75.
13. Bixon, M.; Jortner, J.; Verhoeven, J. W. Lifetimes for Radiative Charge Recombination in Donor-Acceptor Molecules. J. Am. Chem. Soc. 1994, 116, 7349-7355. (Pubitemid 24981436)
14. Condon, E. U. Nuclear Motions Associated with Electron Transitions in Diatomic Molecules. Phys. Rev. 1928, 32, 858-872.
15. In our tests, a change in the structure without directly changing critical parameters such as the donor-acceptor distance led to variations within half of an order of magnitude.
16. Speiser, S. Photophysics and Mechanisms of Intramolecular Electronic Energy Transfer in Bichromophoric Molecular Systems: Solution and Supersonic Jet Studies. Chem. Rev. 1996, 96, 1953-1976. (Pubitemid 126642565)
17. Hush, N. S. Adiabatic Rate Processes at Electrodes. I. Energy-Charge Relationships. J. Chem. Phys. 1958, 28, 962-972.
18. Ohta, K.; Closs, G. L.; Morokuma, K.; Green, N. J. Stereoelectronic Effects in Intramolecular Long-Distance Electron Transfer in Radical Anions As Predicted by ab Initio MO Calculations. J. Am. Chem. Soc. 1986, 108, 1319-1320.
19. Zhang, L. Y.; Friesner, R. A.; Murphy, R. B. Ab Initio Quantum Chemical Calculation of Electron Transfer Matrix Elements for Large Molecules. J. Chem. Phys. 1997, 107, 450-459. (Pubitemid 127564370)
20. Cave, R. J.; Newton, M. D. Generalization of the Mulliken-Hush Treatment for the Calculation of Electron Transfer Matrix Elements. Chem. Phys. Lett. 1996, 249, 15-19. (Pubitemid 126162712)
21. Voityuk, A. A.; Rösch, N. Fragment Charge Difference Method for Estimating Donor-Acceptor Electronic Coupling: Application to DNA π-Stacks. J. Chem. Phys. 2002, 117, 5607-5616. (Pubitemid 35170662)
22. Koopmans, T.Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms. Physica 1934, 1, 104-113.
23. Liang, C.; Newton, M. D. Ab Initio Studies of Electron Transfer: Pathway Analysis of Eective Transfer Integrals. J. Phys. Chem. 1992, 96, 2855-2866.
24. Lin, B. C.; Cheng, C. P.; You, Z.-Q.; Hsu, C.-P. Charge Transport Properties of Tris(8-hydroxyquinolinato)aluminum(III): Why It Is an Electron Transporter. J. Am. Chem. Soc. 2005, 127, 66-67. (Pubitemid 40094367)
25. Krylov, A. I. Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals. Acc. Chem. Res. 2006, 39, 83-91.
26. You, Z.-Q.; Shao, Y.; Hsu, C.-P. Calculating Electron Transfer Couplings by the Spin-Flip Approach: Energy Splitting and Dynamical Correlation Effects. Chem. Phys. Lett. 2004, 390, 116-123.
27. Stanton, J. F.; Gauss, J. Analytic Energy Derivatives for Ionized States Described by the Equation-of-Motion Coupled Cluster Method. J. Chem. Phys. 1994, 101, 8938-8944.
28. Yang, C.-H.; Hsu, C.-P. The Dynamical Correlation in Spacer-Mediated Electron Transfer Couplings. J. Chem. Phys. 2006, 124, 244507. (Pubitemid 43993032)
29. Pieniazek, P. A.; Arnstein, S. A.; Bradforth, S. E.; Krylov, A. I.; Sherrill, C. D. Benchmark Full Configuration Interaction and Equation-of-Motion Coupled-Cluster Model with Single and Double Substitutions for Ionized Systems Results for Prototypical Charge Transfer Systems: Noncovalent Ionized Dimers. J. Chem. Phys. 2007, 127, 164110. (Pubitemid 350094831)
30. All computational results presented are from a developmental version of Q-Chem: Shao, Y. Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package. Phys. Chem. Chem. Phys. 2006, 8, 3172-3191.
31. Braga, M.; Larsson, S. Correlation Effects in the Electronic Coupling between Electrons through a Cyclohexane Spacer. Chem. Phys. Lett. 1992, 200, 573-579.
32. Troisi, A. Prediction of the Absolute Charge Mobility of Molecular Semiconductors: The Case of Rubrene. Adv. Mater. 2007, 19, 2000-2004. (Pubitemid 47229988)
33. Kwiatkowski, J. J.; Nelson, J.; Li, H.; Bredas, J. L.; Wenzel, W.; Lennatz, C. Simulating Charge Transport in Tris(8-hydroxyquinoline) Aluminium. Phys. Chem. Chem. Phys. 2008, 10, 1852-1858.
34. Hush, N. S. Homogeneous and heterogeneous optical and thermal electron transf. Electrochim. Acta 1968, 13, 1005-1023.
35. Chen, H.-C.; Hsu, C.-P. Ab Initio Characterization of Electron Transfer Coupling in Photoinduced Systems: Generalized Mulliken-Hush with Conguration-Interaction Singles. J. Phys. Chem. A 2005, 109, 11989-11995. (Pubitemid 43065511)
36. Friedman, H. L. Image Approximation to the Reaction Field. Mol. Phys. 1975, 29, 1533-1543.
37. Oevering, H.; Paddon-Row, M. N.; Heppener, H.; Oliver, A. M.; Cotaaris, E.; Verhoeven, J. W.; Hush, N. S. Long-Range Photoinduced Through-Bond Electron Transfer and Radiative Recombination via Rigid Nonconjugated Bridges: Distance and Solvent Dependence. J. Am. Chem. Soc. 1987, 109, 3258-3269.
38. Becke, A. D. A Multicenter Numerical Integration Scheme for Polyatomic Molecules. J. Chem. Phys. 1988, 88, 2547-2553.
39. Mulliken, R. S. Electronic Population Analysis on LCAO-MO Molecular Wave Functions. I. J. Chem. Phys. 1955, 23, 1833-1840.
40. Lin, S. H. On the Theory of Non-Radiative Transfer of Electonic Excitation. Proc. R. Soc. London, Ser. A 1973, 335, 51-66.
41. Dexter, D. L. A Theory of Sensitized Luminescence in Solids. J. Chem. Phys. 1953, 21, 836-850.
42. Hsu, C.-P.; Fleming, G. R.; Head-Gordon, M.; Head-Gordon, T. Excitation Energy Transfer in Condensed Media. J. Chem. Phys. 2001, 114, 3065-3072.
43. Harcourt, R. D.; Scholes, G. D.; Ghiggino, K. P. Rate Expressions for Excitation Transfer. II. Electronic Considerations of Direct and Through-Configuration Exciton Resonance Interactions. J. Chem. Phys. 1994, 101, 10521-10525.
44. Scholes, G. D.; Ghiggino, K. P. Electronic Interactions and Interchromophore Excitation Transfer. J. Phys. Chem. 1994, 98, 4580-4590.
45. Rondonuwu, F. S.; Taguchi, T.; Fujii, R.; Yokoyama, K.; Koyama, Y.; Watanabe, Y. The Energies and Kinetics of Triplet Carotenoids in the Lh2 Antenna Complexes as Determined by Phosphorescence Spectroscopy. Chem. Phys. Lett. 2004, 384, 364-371.
46. Damjanovic, A.; Ritz, T.; Schulten, K. Energy Transfer between Carotenoids and Bacteriochlorophylls in Light-Harvesting Complex II of Purple Bacteria. Phys. Rev. E 1999, 59, 3293-3311.
47. You, Z.-Q.; Hsu, C.-P.; Fleming, G. R. Triplet-Triplet Energy-Transfer Coupling: Theory and Calculation. J. Chem. Phys. 2006, 124, 044506. (Pubitemid 43166338)
48. Clayton, A. H. A.; Scholes, G. D.; Ghiggino, K. P.; Paddon-Row, M. N. Through-Bond and Through-Space Coupling in Photoinduced Electron and Energy Transfer: An Ab Initio and Semiempirical Study. J. Phys. Chem. 1996, 100, 10912-10918. (Pubitemid 126788801)
49. Jortner, J.; Choi, S.-I.; Katz, J. L.; Rice, S. A. Triplet Energy Transfer and Tripelt-Triplet Interaction in Aromatic Crystals. Phys. Rev. Lett. 1963, 11, 323-326.
50. Levy, S.-T.; Speiser, S. Calculation of the Exchange Integral for Short Range Intramolecular Electronic Energy Transfer in Bichromophoric Molecules. J. Chem. Phys. 1992, 96, 3585-3593.
51. Pettersson, K.; Kyrychenko, A.; Rönnow, E.; Ljungdahl, T.; Mårtensson, J.; Albinsson, B. Singlet Energy Transfer in Porphyrin-Based Donor-Bridge-Acceptor Systems: Interaction between Bridge Length and Bridge Energy. J. Phys. Chem. A 2006, 110, 310-318. (Pubitemid 43133505)
52. Krueger, B. P.; Scholes, G. D.; Fleming, G. R. Calculation of Couplings and Energy- Transfer Pathways between the Pigments of LH2 by the ab Initio Transition Density Cube Method. J. Phys. Chem. B 1998, 102, 5378-5386. (Pubitemid 128578377)
53. Hsu, C.-P.; Walla, P. J.; Head-Gordon, M.; Fleming, G. R. The Role of the S1 State of Carotenoids in Photosynthetic Energy Transfer: The Light-Harvesting Complex II of Purple Bacteria. J. Phys. Chem. B 2001, 105, 11016-11025. (Pubitemid 35338526)
54. Hsu, C.-P.; You, Z.-Q.; Chen, H.-C. Characterization of the Short-Range Couplings in Excitation Energy Transfer. J. Phys. Chem. C 2008, 112, 1204-1212.
55. Head-Gordon, M.; Grana, A. M.; Maurice, D.; White, C. A. Analysis of Electronic Transitions as the Difference of Electron Attachment and Detachment Densities. J. Phys. Chem. 1995, 99, 14261-14270.
56. Chen, H.-C.; You, Z.-Q.; Hsu, C.-P. The Mediated Excitation Energy Transfer: Effects of Bridge Polarizability. J. Chem. Phys. 2008, 129, 084708.
57. Levy, S.-T.; Rubin, M. B.; Speiser, S. Photophysics of Cyclic R-Diketone romatic Ring Bichromophoric Molecules. Structures, Spectra, And Intramolecular Electronic Energy Transfer. J. Am. Chem. Soc. 1992, 114, 10747-10756.
58. Scholes, G. D.; Ghiggino, K. P.; Oliver, A. M.; Padden-Row, M. N. Through-Space and Through-Bond Effects on Exciton Interactions in Rigidly Linked Dinaphthyl Molecules. J. Am. Chem. Soc. 1993, 115, 4345-4349.