Density functional theory study of vibronic structure of the first absorption Qx band in free-base porphin

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 65, Issue 2, 2006, Pages 308-323

  Minaev, Boris ^a,c   Wang, Yan Hua ^a,b   Wang, Chuan Kui ^a,b   Luo, Yi ^a   Ågren, Hans ^a  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b SHANDONG NORMAL UNIVERSITY   (China)

^c State University of Technology   (Ukraine)

Author keywords

DFT; Porphin; Vibronic coupling

Indexed keywords

ELECTRIC-DIPOLE TRANSITION MOMENTS; HARMONIC VIBRATIONAL FREQUENCIES; PORPHIN; VIBRONIC COUPLING;

ABSORPTION; ELECTRONIC STRUCTURE; FLUORESCENCE; HARMONIC ANALYSIS; LATTICE VIBRATIONS; MATHEMATICAL MODELS; PROBABILITY DENSITY FUNCTION;

AROMATIC COMPOUNDS;

PORPHINE; PORPHYRIN;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER ASSISTED EMISSION TOMOGRAPHY; FLUORESCENCE; INFRARED SPECTROPHOTOMETRY; INFRARED SPECTROSCOPY; LIGHT; LUMINESCENCE; MATHEMATICS; PHYSICAL CHEMISTRY; QUANTUM THEORY; RAMAN SPECTROMETRY; SPECTROSCOPY; ULTRAVIOLET SPECTROPHOTOMETRY; VIBRATION;

CHEMISTRY, PHYSICAL; FLUORESCENCE; LIGHT; LUMINESCENT MEASUREMENTS; MATHEMATICS; MODELS, CHEMICAL; MODELS, MOLECULAR; PHYSICOCHEMICAL PHENOMENA; PORPHYRINS; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; SPECTROPHOTOMETRY, ULTRAVIOLET; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS; SPECTRUM ANALYSIS, RAMAN; TOMOGRAPHY, EMISSION-COMPUTED; VIBRATION;

EID: 33747880113     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2005.10.047     Document Type: Article

References (64)

1. Hoff A., and Deisenhofer J. Phys. Rep. 287 (1997) 1
2. Rogers J., Nguyen K., Hufnagle D., McLean D., Su W., Gossett K., Burke A., Vinogradov S., Pachter R., and Fleitz P. J. Phys. Chem. A 107 (2003) 11331
3. Krasnovsky J.A.A., Bashtanov M., Drozdova N., Yuzhakova O., and Lukyanets M. Quantum Electron. 32 (2002) 83
4. Henderson B., and Dougherty T. Photochem. Photobiol. 55 (1992) 147
5. Battersby A., Fookes C., Matcham G., and McDonald E. Nature 285 (1980) 559
6. Sundholm D. Chem. Phys. Lett. 302 (1999) 480
7. Sundholm D. Phys. Chem. Chem. Phys. 2 (2000) 2275
8. Gouterman M. J. Mol. Spectrosc. 6 (1961) 138
9. M. Gouterman, in: D. Dolphin (Ed.), The Porphyrins, vol. III, Academic Press, New York, 1978, p. 1.
10. Zerbetto F., and Zgierski M. J. Chem. Phys. 93 (1990) 1235
11. Bauernschmitt R., and Ahlrichs R. Chem. Phys. Lett. 256 (1996) 454
12. Nakatsuji H., Hasegawa J., and Hada M. J. Chem. Phys. 104 (1996) 2321
13. Hasegawa J., Ozeki Y., Hada M., and Nakatsuji H. J. Phys. Chem. B102 (1998) 1320
14. van Gisbergen S., Rosa A., Ricciardi G., and Baerends A. J. Chem. Phys. 111 (1999) 2499
15. Nguyen K., Day P., and Pachter R. J. Chem. Phys. 110 (1999) 9135
16. Nguyen K., Day P., and Pachter R. J. Phys. Chem. A 104 (2000) 4748
17. Edwards L., Dolphin D., Gouterman M., and Adler A. J. Mol. Spectrosc. 38 (1971) 16
18. Kim B., and Bohandy J. J. Mol. Spectrosc. 73 (1978) 332
19. Kohn W., and Sham L.J. Phys. Rev. Lett. 52 (1984) 997
20. Becke A. J. Chem. Phys. 98 (1993) 5648
21. Binkley J., Hehre W., and Pople J. J. Am. Chem. Soc. 101 (1980) 939
22. Perrin M., Gouterman M., and Perrin C. J. Chem. Phys. 50 (1969) 4137
23. Warshel A. Chem. Phys. Lett. 43 (1976) 273
24. Li X.-Y., and Zgierski M. J. Phys. Chem. 95 (1991) 4268
25. G. Herzberg, in: Molecular Spectra and Molecular Structure, vol. 3, Polyatomic Molecules Van Nostrand Reinhold, New York, 1968.
26. Albrecht A. J. Chem. Phys. 38 (1963) 354
27. Macak P., Luo Y., and Ågren H. Chem. Phys. Lett. 330 (2000) 447
28. Gierschner J., Mack H.-G., Lüer L., and Oelkrug D. J. Chem. Phys. 116 (2002) 8596
29. Gierschner J., Mack H.-G., Egelhaaf H.-J., Schweizer S., Doser B., and Oelkrug D. Synth. Met. 138 (2003) 311
30. Dierksen M., and Grimme S. J. Chem. Phys. 120 (2004) 3544
31. Hehre W., Ditchfield R., and Pople J. J. Chem. Phys. 56 (1972) 2257
32. Dobbs K., and Hehre W. J. Comput. Chem. 8 (1987) 861
33. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery J.A., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., MoroKUMa K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Gonzalez C., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Andres J.L., Gonzalez C., Head-Gordon M., Replogle E.S., and Pople Jr. J.A. Gaussian 98 (1998), Gaussian Inc., Pittsburgh PA
34. Kozlowski P., Jarzecki A., and Pulay P. J. Phys. Chem. 100 (1996) 7007
35. Tazi M., Lagant P., and Vergoten G. J. Phys. Chem. A 104 (2000) 618
36. Jarzecki A., Kozlowski P., Pulay P., Ye B., and Li X. Spectrochim. Acta Part A 53 (1997) 1195
37. Hoard J. Porphyrins and Metaloporphyrins. In: Smith K.M. (Ed) (1975), Elsevier, New York p. 317
38. Gladkov L., Gradyushko A., Shulga A., Solovyov K., and Starukhin A. J. Mol. Struct. (TEOCHEM) 45 (1978) 463
39. Gladkov L., and Solovyov K. Spectrochim. Acta Part A 41 (1985) 1437
40. Kozlowski P., Jarzecki A., Pulay P., Li X., and Zgierski M. J. Phys. Chem. 100 (1996) 13985
41. Oakes R., and Bell S. J. Phys. Chem. A 107 (2003) 10953
42. Radziszewski J.G., Waluk J., Nepras M., and Michl J. J. Phys. Chem. 95 (1991)
43. Sato S., and Kitagawa T. Appl. Phys. B 59 (1994) 415
44. Petek H., Bell A., Christensen R., and Yoshihara K. J. Chem. Phys. 96 (1992) 2412
45. Bell S., Al-Olaidi A., Hegarty M., McGarvey J., and Hester R. J. Phys. Chem. 99 (1995) 3595
46. Sundholm D. Chem. Phys. Lett. 317 (2000) 392
47. Parusel A., and Grimme S. J. Porphyrins Phtalocyanines 5 (2001) 225
48. Loboda O., Tunnell I., Minaev B., and Ågren H. Chem. Phys. 308 (2005) 100
49. Minaev B. Spectrochim. Acta Part A 60 (2004) 3213
50. Sevchenko A., Solovjev K., Shkirman S., and Sarzhevskaya M. Dokl. Akad. Nauk SSSR 153 (1963) 1391
51. Gradyushko A., Solovyov K., Shulga A., and Starukhin A. Opt. Spectrosc. 43 (1977) 37
52. Bykovskaya L., Gradyushko A., Personov R., Romanovskij Y.B., Solovyov K., Shulga A., and Starukhin A. Izv. AN SSSR. Ser. Fiz. 44 (1980) 822
53. Even U., and Jortner J. J. Chem. Phys. 77 (1982) 4391
54. Starukhin A., Vogel E., and Waluk J. J. Phys. Chem. A 102 (1998) 9999
55. Solovyov K., Gladkov L., Gradyushko A., Shulga A., Ksenofontova N., and Starukhin A. J. Mol. Struct. (TEOCHEM) 45 (1978) 267
56. Gladkov L., Gradyushko A., Ksenofontova N., Shulga A., Solovyov K., and Starukhin A. Zhurn. Prikl. Spektrosc. 28 (1978) 677
57. Gladkov L., and Solovyov K. Spectrochim. Acta Part A 42 (1986) 1
58. Plus R., and Lutz M. Spectrosc. Lett. 7 (1974) 133
59. Tsvirko M., Solovjev K., Gradyushko A., and Dvornikov S. Opt. Spectrosc. 38 (1975) 400
60. Minaev B., and Ågren H. Chem. Phys. 315 (2005) 215
61. Tsvirko M., Solovjev K., Gradyushko A., and Dvornikov S. Zh. Prikl. Spektrosk. 20 (1974) 528
62. Dierksen M., and Grimme S. J. Chem. Phys. 120 (2004) 3544
63. Gladkov L., Gradyushko A., Sivchik V., and Solovyov K. Zhurn. Prikl. Spektrosc. 25 (1976) 94
64. Chen B., and Tulinsky A. J. Am. Chem. Soc. 94 (1972) 4144