Influence of Duschinsky and Herzberg-Teller effects on S 0→ S 1vibrationally resolved absorption spectra of several porphyrin-like compounds

Journal of Chemical Physics

Volumn 141, Issue 12, 2014, Pages

  Yang, Pan ^a   Qi, Dan ^a   You, Guojian ^a   Shen, Wei ^a   Li, Ming ^a   He, Rongxing ^a  

^a SOUTHWEST UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTRA; DENSITY FUNCTIONAL THEORY;

ABSORPTION ENERGIES; EXPERIMENTAL SPECTRA; FORBIDDEN TRANSITIONS; FRANCK-CONDON APPROXIMATION; HERZBERG-TELLER EFFECT; MAGNESIUM PORPHYRINS; PORPHYRIN MACROCYCLE; VIBRATIONAL INTENSITIES;

PORPHYRINS;

MAGNESIUM DERIVATIVE; PORPHYCENE; PORPHYRIN; ZINC DERIVATIVE;

CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; PHOTOCHEMISTRY; SPECTROSCOPY; VIBRATION;

COMPUTER SIMULATION; MAGNESIUM COMPOUNDS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PHOTOCHEMICAL PROCESSES; PORPHYRINS; SPECTRUM ANALYSIS; VIBRATION; ZINC COMPOUNDS;

EID: 84907459027     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4895958     Document Type: Article

References (51)

1. G. Peralta, M. Seth, and T. Ziegler, Inorg. Chem. 46, 9111 (2007). 10.1021/ic7008545
2. G. Peralta, M. Seth, H. Zhekova, and T. Ziegler, Inorg. Chem. 47, 4185 (2008). 10.1021/ic7022117
3. M. Rubio, B. O. Roos, L. Serrano-Andrés, and M. Merchán, J. Chem. Phys. 110, 7202 (1999). 10.1063/1.478624
4. W. Su, T. M. Cooper, and M. C. Brant, Chem. Mater. 10, 1212 (1998). 10.1021/cm9800332
5. F. Qureshi, S. Martin, X. Long, D. Bradley, F. Henari, W. Blau, E. Smith, C. Wang, A. Kar, and H. Anderson, Chem. Phys. 231, 87 (1998). 10.1016/S0301-0104(98)00081-0
6. A. Hagfeldt, G. Boschloo, L. Sun, L. Kloo, and H. Pettersson, Chem. Rev. 110, 6595 (2010). 10.1021/cr900356p
7. Y.-D. Wu, K. W. Chan, C.-P. Yip, E. Vogel, D. A. Plattner, and K. Houk, J. Org. Chem. 62, 9240 (1997). 10.1021/jo971566h
8. S. G. Bown, C. J. Tralau, P. D. Coleridge Smith, D. Akdemir, and T. J. Wieman, Br. J. Cancer 54, 43 (1986). 10.1038/bjc.1986.150
9. J. Waluk, Acc. Chem. Res. 39, 945 (2006). 10.1021/ar0680365
10. K. Malsch, M. Roeb, V. Karuth, and G. Hohlneicher, Chem. Phys. 227, 331 (1998). 10.1016/S0301-0104(97)00294-2
11. P. M. Kozlowski, M. Z. Zgierski, and J. Baker, J. Chem. Phys. 109, 5905 (1998). 10.1063/1.477213
12. A. D. Quartarolo, S. G. Chiodo, and N. Russo, J. Chem. Theory Comput. 6, 3176 (2010). 10.1021/ct100287g
13. J. Waluk, M. Muller, P. Swiderek, M. Kocher, E. Vogel, G. Hohlneicher, and J. Michl, J. Am. Chem. Soc. 113, 5511 (1991). 10.1021/ja00015a002
14. A. Starukhin, E. Vogel, and J. Waluk, J. Phys. Chem. A 102, 9999 (1998). 10.1021/jp982770r
15. E. T. Mengesha, J. Sepioł, P. Borowicz, and J. Waluk, J. Chem. Phys. 138, 174201 (2013). 10.1063/1.4802769
16. G. Jansen and M. Noort, Spectrochim. Acta A 32, 747 (1976). 10.1016/0584-8539(76)80143-2
17. J. Sepioł, Y. Stepanenko, A. Vdovin, A. Mordziński, E. Vogel, and J. Waluk, Chem. Phys. Lett. 296, 549 (1998). 10.1016/S0009-2614(98)01085-9
18. J. Waluk and E. Vogel, J. Phys. Chem. 98, 4530 (1994). 10.1021/j100068a010
19. K. Birklund-Andersen, E. Vogel, and J. Waluk, Chem. Phys. Lett. 271, 341 (1997). 10.1016/S0009-2614(97)00460-0
20. K. Malsch and G. Hohlneicher, J. Phys. Chem. A 101, 8409 (1997). 10.1021/jp971303r
21. T. Hashimoto, Y.-K. Choe, H. Nakano, and K. Hirao, J. Phys. Chem. A 103, 1894 (1999). 10.1021/jp984807d
22. K. A. Nguyen and R. Pachter, J. Chem. Phys. 114, 10757 (2001). 10.1063/1.1370064
23. X. Zhang, Y. Zhang, and J. Jiang, Spectrochim. Acta A 61, 2576 (2005). 10.1016/j.saa.2004.09.023
24. M. Gouterman, J. Chem. Phys. 30, 1139 (1959). 10.1063/1.1730148
25. M. Gouterman, J. Mol. Spectrosc. 6, 138 (1961). 10.1016/0022-2852(61)90236-3
26. M. Gouterman, G. H. Wagnière, and L. C. Snyder, J. Mol. Spectrosc. 11, 108 (1963). 10.1016/0022-2852(63)90011-0
27. W. T. Simpson, J. Chem. Phys. 17, 1218 (1949). 10.1063/1.1747145
28. J. Rodriguez, C. Kirmaier, and D. Holten, J. Am. Chem. Soc. 111, 6500 (1989). 10.1021/ja00199a004
29. J. Baker, P. M. Kozlowski, A. A. Jarzecki, and P. Pulay, Theor. Chem. Acc. 97, 59 (1997). 10.1007/s002140050237
30. K. A. Nguyen, P. N. Day, and R. Pachter, J. Phys. Chem. A 103, 9378 (1999). 10.1021/jp993208j
31. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1998). 10.1063/1.477483
32. J. Hasegawa, M. Hada, M. Nonoguchi, and H. Nakatsuji, Chem. Phys. Lett. 250, 159 (1996). 10.1016/0009-2614(95)01406-3
33. M. Guo, R. He, Y. Dai, W. Shen, M. Li, C. Zhu, and S. H. Lin, J. Chem. Phys. 136, 144313 (2012). 10.1063/1.3703310
34. M. Böhm, J. Tatchen, D. Krügler, K. Kleinermanns, M. G. Nix, T. A. LeGreve, T. S. Zwier, and M. Schmitt, J. Phys. Chem. A 113, 2456 (2009). 10.1021/jp810502v
35. M. Parac and S. Grimme, Chem. Phys. 292, 11 (2003). 10.1016/S0301-0104(03)00250-7
36. M. Dierksen and S. Grimme, J. Phys. Chem. A 108, 10225 (2004). 10.1021/jp047289h
37. J. Guthmuller and B. Champagne, J. Chem. Phys. 127, 164507 (2007). 10.1063/1.2790907
38. G. Herzberg and E. Teller, Z. Phys. Chem. Abt. B 21, 410 (1933).
39. F. Duschinsky, Acta Physicochim. URSS 7, 551 (1937).
40. F. Santoro, FCclasses, A Fortran 77 code, see http://village.ipcf.cnr.it.
41. E. Vogel, M. Kocher, H. Schmickler, and J. Lex, Angew. Chem. 25, 257 (1986). 10.1002/anie.198602571
42. R. He, H. Li, W. Shen, Q. Yang, and M. Li, J. Mol. Spectrosc. 275, 61 (2012). 10.1016/j.jms.2012.05.004
43. D. Dolphin, The Porphyrins: Structure and Synthesis, Part A (Academic Press, 1978).
44. A. Starukhin, A. Shulga, and J. Waluk, Chem. Phys. Lett. 272, 405 (1997). 10.1016/S0009-2614(97)00541-1
45. S. S. Dvornikov, V. N. Knyukshto, V. A. Kuzmitsky, A. M. Shulga, and K. N. Solovyov, J. Lumin. 51, 285 (1981). 10.1016/0022-2313(81)90141-1
46. F. Santoro, R. Improta, A. Lami, J. Bloino, and V. Barone, J. Chem. Phys. 126, 084509 (2007). 10.1063/1.2437197
47. M. Dierksen and S. Grimme, J. Chem. Phys. 120, 3544 (2004). 10.1063/1.1642595
48. G. J. Small, J. Chem. Phys. 54, 3300 (1971). 10.1063/1.1675343
49. F. Santoro, A. Lami, R. Improta, J. Bloino, and V. Barone, J. Chem. Phys. 128, 224311 (2008). 10.1063/1.2929846
50. T. C. VanCott, M. Koralewski, D. H. Metcalf, and P. N. Schatz, J. Phys. Chem. 97, 7417 (1993). 10.1021/j100131a007
51. 1absorption spectra, frequencies of the ground and excited states for Pc, MgP, and ZnTAP, simulated well-resolved absorption spectra of Pc with the BHandHLYP/def-TZVP and PBE0/def-TZVP levels, the potential energy surface of tautomerization for Pc, and so on.