Excited state dynamics and activation parameters of remarkably slow photoinduced CO loss from (η6-Benzene)Cr(CO)3 in n-heptane solution: A DFT and picosecond-time-resolved infrared study

Journal of Physical Chemistry A

Volumn 114, Issue 43, 2010, Pages 11425-11431

  Clark, Ian P ^a   George, Michael W ^b   Greetham, Gregory M ^a   Harvey, Emma C ^c   Long, Conor ^c   Manton, Jennifer C ^c   Pryce, Mary T ^c  

^a Harwell Science and Innovation Campus   (United Kingdom)

^b UNIVERSITY OF NOTTINGHAM   (United Kingdom)

^c DUBLIN CITY UNIVERSITY   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

[CARBONYL; ACTIVATION ENTHALPIES; ACTIVATION ENTROPIES; ACTIVATION PARAMETER; EXCITED-STATE DECAY; EXCITED-STATE DYNAMICS; EYRING PLOT; HIGHEST OCCUPIED MOLECULAR ORBITAL; LOW ENERGIES; LOW TEMPERATURE IRRADIATIONS; LOWER ENERGIES; N-HEPTANES; ORBITAL INTERACTION; PHOTO-INDUCED; PICOSECOND TIME; PICOSECONDS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME RESOLVED INFRARED SPECTROSCOPY; TIME-RESOLVED INFRARED; VIBRATIONAL ENERGIES; VIBRATIONAL RELAXATION; VIBRATIONAL STATE;

BENZENE; CARBONYLATION; CHARGE TRANSFER; CHEMICAL BONDS; CHROMIUM; DENSITY FUNCTIONAL THEORY; ELECTRIC EXCITATION; ELECTRON ENERGY LOSS SPECTROSCOPY; ELECTRONIC STRUCTURE; INFRARED SPECTROSCOPY; ION EXCHANGE; IRRADIATION; MASS TRANSFER; MOLECULAR MODELING; MOLECULAR ORBITALS; REACTION RATES;

EXCITED STATES;

BENZENE; CARBON MONOXIDE; CHROMIUM; HEPTANE; N-HEPTANE; ORGANOMETALLIC COMPOUND;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; INFRARED SPECTROPHOTOMETRY; PHOTOCHEMISTRY; QUANTUM THEORY; SOLUTION AND SOLUBILITY; THERMODYNAMICS; TIME;

BENZENE; CARBON MONOXIDE; CHROMIUM; HEPTANES; MOLECULAR STRUCTURE; ORGANOMETALLIC COMPOUNDS; PHOTOCHEMICAL PROCESSES; QUANTUM THEORY; SOLUTIONS; SPECTROPHOTOMETRY, INFRARED; THERMODYNAMICS; TIME FACTORS;

EID: 78049504902     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp106290j     Document Type: Article

References (45)

1. McQuillin, F. J., Parker, D. G., and Stephenson, G. R. Transition Metal Organometallics for Organic Synthesis; Cambridge University Press: Cambridge UK, 1991.
2. Card, R. J.; Trahanovsky, W. S. J. Org. Chem. 1980, 45, 2555-2559
3. Semmelhack, M. F.; Hall, H. T.; Yoshifuji, M.; Clark, G. J. Am. Chem. Soc. 1975, 97, 1247-1248
4. Semmelhack, M. F.; Garcia, J. L.; Cortes, D.; Farina, R.; Hong, R.; Carpenter, B. K. Organometallics 1983, 2, 467-469
5. Zingales, F.; Chiesa, A.; Basolo, F. J. Am. Chem. Soc. 1966, 88, 2707-2710
6. Gilbert, A.; Kelly, J. M.; Budzwatt, M.; Koerner von Gustorf, E. Z. Naturforsch. 1976, 31(b), 1091
7. Creaven, B. S.; George, M. W.; Ginzburg, A. G.; Hughes, C.; Kelly, J. M.; Long, C.; McGrath, I. M.; Pryce, M. T. Organometallics 1993, 12, 3127-3131
8. Hitam, R. B.; Mahmoud, K. A.; Rest, A. J. Coord. Chem. Rev. 1984, 55, 1-29
9. Breheny, C. J.; Draper, S. M.; Grevels, F. W.; Klotzbucher, W. E.; Long, C.; Pryce, M. T.; Russell, G. Organometallics 1996, 15, 3679-3687
10. Alamiry, M. A. H.; Boyle, N. M.; Brookes, C. M.; George, M. W.; Long, C.; Portius, P.; Pryce, M. T.; Ronayne, K. L.; Sun, X. Z.; Towrie, M.; Vuong, K. Q. Organometallics 2009, 28, 1461-1468
11. Villaume, S.; Strich, A.; Daniel, C.; Perera, S. A.; Bartlett, R. J. Phys. Chem. Chem. Phys. 2007, 9, 6115-6122
12. Breckenridge, W. H.; Stewart, G. M. J. Am. Chem. Soc. 1986, 108, 364-367
13. Joly, A. G.; Nelson, K. A. Chem. Phys. 1991, 152, 69-82
14. Kim, S. K.; Pedersen, S.; Zewail, A. H. Chem. Phys. Lett. 1995, 233, 500-508
15. Lian, T. Q.; Bromberg, S. E.; Asplund, M. C.; Yang, H.; Harris, C. B. J. Phys. Chem. 1996, 100, 11994-12001
16. Nasielski, J.; Colas, A. J. Organomet. Chem. 1975, 101, 215-219
17. Simon, J. D.; Xie, X. L. J. Phys. Chem. 1986, 90, 6751-6753
18. Simon, J. D.; Xie, X. L. J. Phys. Chem. 1989, 93, 291-293
19. Sprague, J. R.; Arrivo, S. M.; Spears, K. G. J. Phys. Chem. 1991, 95, 10528-10531
20. Trushin, S. A.; Fuss, W.; Schmid, W. E.; Kompa, K. L. J. Phys. Chem. A 1998, 102, 4129-4137
21. Long, C. In Photophysics of Organometallics; Lees, A. J., Ed.; Springer: Berlin/Heidelberg, 2010; Vol. 29, p 37 - 71.
22. Baerends, E. J.; Rosa, A. Coord. Chem. Rev. 1998, 177, 97-125
23. Fuss, W.; Trushin, S. A.; Schmid, W. E. Res. Chem. Intermed. 2001, 27, 447-457
24. Paterson, M. J.; Hunt, P. A.; Robb, M. A.; Takahashi, O. J. Phys. Chem. A 2002, 106, 10494-10504
25. Wrighton, M. S.; Haverty, J. L. Z. Naturforsch. 1975, 30(b), 254-258
26. Alamiry, M. A. H.; Brennan, P.; Long, C.; Pryce, M. T. J. Organomet. Chem. 2008, 693, 2907-2914
27. Vlcek, A. Coord. Chem. Rev. 2002, 230, 225-242
28. Gabrielsson, A.; Towrie, M.; Zalis, S.; Vlcek, A. Inorg. Chem. 2008, 47, 4236-4242
29. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
30. Lee, C.; Parr, R. G. Phys. Rev. A 1990, 42, 193-200
31. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
32. Schafer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829-5835
33. Byers, B. P.; Hall, M. B. Organometallics 1987, 6, 2319-2325
34. Vlcek, A.; Zalis, S. Coord. Chem. Rev. 2007, 251, 258-287
35. Zalis, S.; Farrell, I. R.; Vlcek, A. J. Am. Chem. Soc. 2003, 125, 4580-4592
36. Vlcek, A. Coord. Chem. Rev. 1998, 177, 219-256
37. Arrivo, S. M.; Dougherty, T. P.; Grubbs, W. T.; Heilweil, E. J. Chem. Phys. Lett. 1995, 235, 247-254
38. Rest, A. J.; Sodeau, J. R.; Taylor, D. J. J. Chem. Soc., Dalton Trans. 1978, 651, 656
39. Koenig, T.; Finke, R. G. J. Am. Chem. Soc. 1988, 110, 2657-2658
40. Vichova, J.; Hartl, F.; Vlcek, A. J. Am. Chem. Soc. 1992, 114, 10903-10910
41. Pollak, C.; Rosa, A.; Baerends, E. J. J. Am. Chem. Soc. 1997, 119, 7324-7329
42. Greetham, G. M.; Cao, Q.; Clark, I. P.; Codd, P. S.; George, M. W.; Farrow, R. C.; Matousek, T.; Parker, A. W.; Pollard, M.; Robinson, D. A.; Xin, Z. J.; Towrie, M. Appl. Spectrosc. 2010, 64, 1320.
43. Towrie, M.; Grills, D. C.; Dyer, J.; Weinstein, J. A.; Matousek, P.; Barton, R.; Bailey, P. D.; Subramaniam, N.; Kwok, W. M.; Ma, C. S.; Phillips, D.; Parker, A. W.; George, M. W. Appl. Spectrosc. 2003, 57, 367-380
44. Frisch, J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J., J.A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; 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.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. P.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09; Gaussian, Inc.: Wallingford CT, 2009.
45. Gorelsky, S. I. p AOMix: Program for Molecular Orbital Analysis, version 6.4; University of Ottawa: Ottawa, 2010.