Experimental and theoretical studies of the photoreduction of metal ion - Dendrimer complexes: Observation of a delocalized organic radical

Journal of Physical Chemistry C

Volumn 113, Issue 14, 2009, Pages 5358-5367

  Wan, Haiying ^a   Li, Shenggang ^a   Konovalova, Tatyana A ^a   Zhou, Yangliu ^a   Thrasher, Joseph S ^a   Dixon, David A ^a   Street, Shane C ^a  

^a UNIVERSITY OF ALABAMA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

C ATOMS; C-C BONDS; CCSD; CORE STRUCTURES; COUPLED CLUSTERS; DENDRIMER COMPLEXES; ELECTRON SPIN DENSITIES; ELECTRONIC STRUCTURE CALCULATIONS; ETHYLENE DIAMINES; EXPERIMENTAL DATUM; HEATS OF FORMATIONS; IMINIUM; IONIZATION ENERGIES; METAL CATIONS; METAL ION; METAL NANOPARTICLES; METAL-LIGAND INTERACTIONS; ORGANIC RADICALS; OXIDIZING AGENTS; PHOTO REDUCTIONS; POLY(PROPYLENE IMINE); POLYAMIDOAMINE; QUANTUM CHEMICAL CALCULATIONS; RADICAL CATIONS; SPECTRAL SIMULATIONS; THEORETICAL STUDIES; UV IRRADIATIONS; ZERO-VALENT METALS;

CHEMICAL BONDS; DENDRIMERS; ELECTRONIC STRUCTURE; ELECTRONS; FREE RADICAL REACTIONS; FREE RADICALS; IONIZATION POTENTIAL; IRRADIATION; METAL IONS; METALS; MODEL STRUCTURES; NANOPARTICLES; NITROGEN COMPOUNDS; POSITIVE IONS; PROPYLENE; QUANTUM CHEMISTRY; SPIN DYNAMICS; ZINC; ZINC COMPOUNDS;

FUNCTIONAL POLYMERS;

EID: 65249158575     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp804717u     Document Type: Article

References (89)

1. Lewis, L. N. Chern. Rev. 1993, 93, 2693.
2. Xu, Q.; Anderson, M. A. J. Am. Ceram. Soc. 1994, 77, 1939.
3. Alivisatos, A. P. Science 1996, 271, 933.
4. Kear, B. H.; McCandlish, L. F. J. Adv. Mater. 1993, 10, 11.
5. Forstler, S.; Antonietti, M. Adv. Mater. 1998, 7, 1000.
6. (a) Aita, C. R. Nanostruct. Mater. 1994, 4, 257.
7. (b) Balkus, K. J., Jr. J. Mater. Res. Soc. Symp. Proc. 1994, 351, 437.
8. (c) Kameyama, T. J. Mater. Sci. 1994, 25, 1058.
9. (a) Chang, W. Nanostruct. Mater. 1994, 4, 345.
10. (b) Koch, C. C. Nanostruct. Mater. 1993, 2, 109.
11. (c) Brinker, C. J.; Schener, J. Sol-Gel Science, The Physics and Chemistry of Sol-Gel Processing, 1st ed.; Acadamic Press: Boston, 1990.
12. Feldheim, D. L., Foss, C. A., Jr., Eds. Metal Nanoparticles: Synthesis, Characterization and Application; Marcel Dekker: New York. 2002.
13. Kunkely, H.; Vogler, A. Inorg. Chirn. Acta 2003, 344, 262.
14. Wolf, M.; Zhu, X. Y.; White. J. M. J. Chem. Phys. 1992, 97, 7015.
15. Chen. C. J.; Osgood, R. M. Phys. Rev. Lett. 1983, 50, 1705.
16. Harada, M.; Einaga, H. Langmuir 2006, 22, 2371.
17. Sato, S.; Tanaka, S. Appl. Surf. Sci. 1998, 135, 83.
18. Buhleier, E. W.; Wehner, W.; Vogtle, F. Synthesis 1978, 158, 155.
19. (a) Tomalia, D. A.; Baker, H.; Dewald, J. R.; Hall, M.; Kallos, G.; Matin, S.; Roeck, J.; Ryder, J.; Smith, P. Polym. J. (Tokyo, Jpn.) 1985, 17, 117.
20. (b) Tomalia, D. A.; Baker, H.; Dewald, J. R.; Hall, M.; Kallos, G.; Matin, S.; Roeck, J.; Ryder, J.; Smith, P. Macromolecules 1986, 19, 2466.
21. (a) Wörner, C.; Mülhaupt, R. Angew. Chem., Int. Ed. Engl. 1993, 32, 1306.
22. (b) De Brabander-van den Berg, E. M. M.; Meijer, E. W. Angew. Chem., Int. Ed. Engl. 1993, 32, 1308.
23. For example, see (a) Zhao, M.; Sun, Li.; Crooks, R. M. J. Am. Chem. Soc. 1998, 120, 4877;
24. (b) Balogh, L.; Tomalia. D. A. J. Am. Chem. Soc. 1998, 120, 7355.
25. For example, see (a) Crespo-Biel, O.; Dordi, B.; Reinhoudt, D. N.; Huskens, J. J. Am. Chem. Soc. 2005, 127, 7594;
26. (b) Juttukonda, V.; Paddock, R. L.; Raymond, J. E.; Denomme, D.; Richardson, A. E.; Slusher, L. E.; Fahlman, B. D. J. Am. Chem. Soc. 2006, 128, 420.
27. (a) Momotake, A.; Arai, T. Polymer 2004, 45, 5369.
28. (b) Adronov, A.; Gilat. S. L.; Fréchet, J. M. J.; Ohta, K.; Neuwahl. F. V. R.; Fleming. G. R. J. Am. Chem. Soc. 2000, 122, 1175.
29. (c) Fréchet, J. M. J. Science 1994, 263, 1710.
30. (d) Chen. J.; Li, S.; Zhang. L.; Liu, B.; Han, Y.; Yang, G.; Li, Y. J. Am. Chem. Soc. 2005, 127, 2165.
31. Kéki, S.; Török, J.; Deák, G.; Daróczi, L.; Zsuga, M. J. Colloid Interface Sci. 2000, 229, 550.
32. Kim, F.; Song, J. H.; Yang, P. D. J. Am Chem. Soc. 2002, 124, 14316.
33. Hinano, C.; Imae. T.; Yanagimoto, Y.; Takaguchi. Y. Polym. J. 2006, 38, 44.
34. Luo, X.; Imae, T. J. Mater. Chem. 2007, 17, 567.
35. Wan, H.; Li, S.; Konovalova, T. A.; Shuler, S. F.; Dixon, D. A.; Street, S. C. J. Phys. Chem. C 2008, 112, 1335.
36. Calvert, J. G.; Pitts, J. N., Jr. Photochemistry, 1st ed.; Wiley: New York, 1966.
37. Ingram, D. J. E. Free Radicals as Studied by Electron Spin Resonance; Butterworths Scientific Publications: London, 1958.
38. Piette, L. H.; Sharp, J. H.; Kuwana, T.; Pitts, J. N. J. Chem. Phys. 1962, 36, 3094.
39. Ottaviani, M. F.; Bossmann, S.; Turro, N. J.; Tomalia, D. A. J. Am. Chem. Soc. 1994, 116, 661.
40. Ottaviani, M. F.; Montalti, F.; Turro. N. J.; Tomalia, D. A. J. Phys. Chem. B 1997, 101, 158.
41. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
42. Purvis, G. D., III.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
43. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phvs. Lett. 1989, 157, 479.
44. Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718.
45. Bartlett, R. J.; Musial, M. Rev. Mod. Phys. 2007, 79, 291.
46. XSophe Computer Simulation Software Suite, version 1.1.4; Centre for Magnetic Resonance and Department of Mathematics, The University of Queensland: Brisbane, Queensland, Australia; Bruker Biospin (formerly Bruker Analytik): Rheinstetten, Germany, GMBH, 1993-2004.
47. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
48. Lee, C.; Yang, W.; Pan-, R. G. Phys. Rev. B 1988, 37, 785.
49. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
50. AMPAC 8; Semichem, Inc.: Shawnee, KS, 1992-2004.
51. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1994, 96, 6796.
52. Deegan. M. J. O.; Knowles, P. J. Chem. Phys. Lett. 1994, 227, 321.
53. Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1993, 99, 5219.
54. Rittby, M.; Bartlett, R. J. J. Phys. Chem. 1988, 92, 3033.
55. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
56. Peterson, K. A.; Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1994, 100, 7410.
57. (a) Feller, D.; Dixon, D. A. J. Chem. Phys. 2001, 115, 3484.
58. (b) Ruscic, B.; Wagner, A. F.; Harding, L. B.; Asher, R. L.; Feller, D.; Dixon, D. A.; Peterson, K. A.; Song, Y.; Qian, X.; Ng, C.; Liu, J.; Chen, W.; Schwenke, D. W. J. Phys. Chem. A 2002, 106, 2727.
59. (c) Dixon. D. A.; Feller, D.; Peterson, K. A. J. Chem. Phys. 2001, 115, 2576.
60. (d) Pollack, L.; Windus, T. L.; de Jong, W. A.; Dixon, D. A. J. Phys. Chem. A 2005, 109, 6934.
61. (e) Dixon. D. A.; Gutowski, M. J. Phys. Chem. A 2005, 109, 5129.
62. (f) Dixon, D. A.; Arduengo, A. J., Jr. J. Phys. Chem. A 2006, 110, 1968.
63. (g) Grant, D. J.; Dixon, D. A. J. Phys. Chem. A 2005, 109, 10138.
64. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1995, 103, 4572.
65. Peterson, K. A.; Dunning, T. H., Jr. J. Chem. Phys. 2002, 117, 10548.
66. Davidson, E. R.; Ishikawa, Y.; Malli, G. L. Chem. Phys. Lett. 1981, 84, 226.
67. o(N) = 112.53 ± 0.02 kcal/mol (Chase, M. W., Jr. NIST-JANAF Thermochemical Tables, 4th ed.; J. Phys. Chem. Ref. Data, 1998; Mono. 9, Suppl. 1). The heat of formation of EDA at 298 K is calculated following the procedure outlined in Curtiss, L. A.; Raghavachari, K.; Redfern, P. C: Pople. J. A. J. Chem. Phys. 1997, 106, 1063.
68. Shimanouchi, T. Tables of Molecular Vibrational Frequencies, Consolidated Volume 1; U.S. Dept. of Commerce: Washington, D.C., 1972; NSRDS NBS-39. The ratio is 0.947 for the C-H stretches and 0.949 for the N-H stretches.
69. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; 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.; Pople, J. A. Gaussian 03, revision D.02; Gaussian, Inc.: Wallingford, CT, 2004.
70. Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schiitz, M.; Celani, P.; Korona, T.; Rauhut, G.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel C.; Hetzer, G.; Lloyd, A. W.; McNicholas, S. J.; Meyer W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. MOLPRO, a package of ab initio programs, version 2006.1, Cardiff University, Cardiff, Wales, UK. See http://www.molpro.net.
71. Swanson, H. E.; Tatge, E. Natl. Bur. Stand. Circ. (U. S.) 1953, 539, 16.
72. Joint Committee on Powder Diffraction standards (JCPDS) number 04-0831.
73. Poppl, A.; Newhouse, M.; Kevan, L. J. Phys. Chem. 1995, 99, 10019.
74. Murali, A.; Chang, Z.; Ranjit, K. T.; Krishna, R. M.; Kurshev, V.; Kevan, L. J. Phys. Chem. B 2002, 106, 6913.
75. Fessenden, R. W.; Neta, P. J. Phys. Chem. 1972, 76, 2857.
76. Neugebauer, F. A.; Bock, M.; Kuhnhäuser, S.; Kurreck, H. Chem. Ber. 1986, 119, 980.
77. Shiotani, M.; Sjõqvist, L.; Lund, A.; Lunell, S.; Eriksson. L.; Huang, M. B. J. Phys. Chem. 1990, 94, 8081.
78. Liu, W.; Yamanaka, S.; Shiotani. M.; Michalik, J.; Lund, A. Phys. Chem. Chem. Phys. 2001, 3, 1611.
79. Li, S.; Fuller, J. F.; Wang, X.; Sohnlein, B. R.; Bhowmik, P.; Yang, D.-S. J. Chem. Phys. 2004, 121, 7692.
80. Bellville, D. J.; Pabon, R. A.; Bauld, N. L. J. Am. Chem. Soc. 1985, 107, 4978.
81. Bouchoux, G.; Choret, N.; Milliet, A.; Remmpp, M.; Terlouw, J. K. Int. J. Mass Spectrom. 1998, 179/180, 337.
82. Lee, T. J.; Taylor, P. R. Int. J. Quantum Chem. 1989, S23, 199.
83. Lee, T. J.; Rice, J. E.; Scuseria, G. E.; Schaefer, H. F., III. Theor. Chim. Acta 1989, 75, 81.
84. Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S. Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds; Japan Scientific Society Press: Tokyo, 1981.
85. Pedley, J. B.; Naylor, R. D.; Kirby, S. P. Thermodynamical Data of Organic Compounds, 2nd ed.; Chapman & Hall: London, 1986.
86. Sander. S. P.; Friedl, R. R.; Ravishankara. A. R.; Golden, D. M.; Kolb, C. E.; Kurylo, M. J.; Huie, R. E.; Orkin, V. L.; Molina, M. J.; Moortgat, G. K.; Finlayson-Pitts, B. J. Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies: Evaluation Number 14, JPL Publication 02-25; National Aeronautics and Space Administration, Jet Propulsion Laboratory, California Institute of Technology: Pasadena, CA, 2003; http://jpldataeval.jpl.nasa.gov/ pdf/JPL-02-25-rev02.pdf.
87. NIST chemistry webbook; http://webbook.nist.gov/chemistry/.
88. Tomasi, J.; Mennucci. B.; Cammi. R. Chem. Rev. 2005, 105, 2999.
89. Eckert, F.; Klamt, A. AIChE J. 2002, 48, 369.