DFT and HF studies of the geometry, electronic structure, and vibrational spectra of 2-nitrotetraphenylporphyrin and zinc 2-nitrotetraphenylporphyrin

Journal of Physical Chemistry A

Volumn 108, Issue 28, 2004, Pages 6052-6058

  Li, Wei ^a   Wang, Yi Bo ^b   Pavel, Ioanna ^c   Ye, Yong ^a   Chen, Zhang Ping ^a   Luo, Ming Dao ^a   Hu, Ji Ming ^a   Kiefer, Wolfgang ^c  

^a WUHAN UNIVERSITY   (China)

^b GUIZHOU UNIVERSITY   (China)

^c UNIVERSITY OF WÜRZBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLOGRAPHY; ELECTRONIC STRUCTURE; GEOMETRY; GROUND STATE; INFRARED SPECTROSCOPY; OPTIMIZATION; OXYGEN; PHOTOSYNTHESIS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; RAMAN SCATTERING; REDOX REACTIONS; VIBRATION CONTROL;

FREE BASE PORPHINE (FBP); GROUND-STATE GEOMETRY; METALLOPORPHINES; VIBRATIONAL WAVENUMBERS;

PORPHYRINS;

EID: 3242882313     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp049477d     Document Type: Article

References (28)

1. Kozlowski, P. M.; Jarzecki, A. A.; Pulay, P. J. Phys. Chem. 1996, 100, 7007-7013.
2. Kozlowski, P. M.; Jarzecki, A. A.; Pulay, P. J. Phys. Chem. 1996, 100, 13985-13992.
3. Tazi, M.; Lagant, P.; Vergoten, G. J. Phys. Chem. A 2000, 104, 618-625.
4. Boronat, M.; Ortí, E.; Viruela, P. M.; Tomás, F. J. Mol. Struct. (THEOCHEM) 1997, 390, 149-156.
5. Baker, J.; Kozlowski, P. M.; Jarzecki, A. A.; Pulay, P. Theor. Chem. Acc. 1997, 97, 59-66.
6. Scheidt, W. R. In The porphyrins; Dolphin, D., Ed.; Academic: New York, 1978; Vol. 3, pp 463-511.
7. Jarzecki, A. A.; Kozlowski, P. M.; Pulay, P.; Ye, B. H.; Li, X. Y. Spectrochim. Acta A 1997, 53, 1195-1209.
8. Piqueras, M. C.; Rohlfing, C. M. Theor. Chem. Acc. 1997, 97, 81-87.
9. Zwaans, R.; van Lenthe, J. H.; den Boer, D. H. W. J. Mol. Struct. (THEOCHEM) 1995, 339, 153-160.
10. Zwaans, R.; van Lenthe, J. H.; den Boer, D. H. W. J. Mol. Struct. (THEOCHEM) 1996, 367, 15-24.
11. Lu, Q. Z.; Yu, R. Q.; Shen, G. L. J. Mol. Catal. A: Chem. 2003, 198, 9-22.
12. Lie, T. R.; Ghosh, A. J. Am. Chem. Soc. 2002, 124, 8122-8130.
13. Ma, S. X.; Yue, Q. J.; Li, Z. Sci. China Ser. B 2000, 30, 103-109.
14. Chirvony, V. S.; Hock, A. V.; Schaafsma, T. J.; Pershukevich, P. P.; Filatov, I. V.; Avilov, I. V.; Shishporenok, S. I.; Terekhov, S. N.; Malinovskii, V. L. J. Phys. Chem. B 1998, 102, 9714-9724.
15. Terekhov, S. N.; Chirvonyi, V. S.; Turpin, P. Y. J. Appl. Spectrosc. 2000, 67, 796-805.
16. Wojaczyński, J.; Crazyński, L. L.; Hrycyk, W.; Pacholska, E.; Rachlewicz, K.; Szterenberg, L. Inorg. Chem. 1996, 35, 6861-6872.
17. Sibilia, S. A.; Czernuszewicz, R. S.; Crossley, M. J.; Spiro, T. G. Inorg. Chem. 1997, 36, 6450-6453.
18. Hu, J. M.; Pavel, I.; Moigno, D.; Wumaier, M.; Kiefer, W.; Chen, Z. P.; Ye, Y.; Wu, Q.-F.; Huang, Q. M.; Chen, S. Q.; Niu, F.; Gu, Y. H. Spectrochim. Acta A 2003, 59, 1929-1935.
19. Pulay, P. In Applications of Electronic Structure Theory, Schaefer, H. F., III, Ed.; Plenum; New York, 1977, p 153.
20. Wong, M. W. Chem. Phys. Lett. 1996, 256, 391-399.
21. Binstead, R. A.; Crossley, M. J.; Hush, N. S. Inorg. Chem. 1991, 30, 1259-1264.
22. Scott, A. P.; Radom, L. R. J. Phys. Chem. 1996, 100, 16502-16513.
23. 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, Jr. 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.; Pople, J. A. Gaussian 98; Gaussian Inc.; Pittsburgh, PA, 1998.
24. Scheidt, W. R.; Kastner, M. E.; Hatano, K. Inorg. Chem. 1978, 17, 706-710.
25. Silvers, S. J.; Tulinsky, A. J. Am. Chem. Soc. 1967, 89, 3331-3337.
26. Gouterman, M. J. Mol. Spectrosc. 1961, 6, 138-163.
27. Chen, D. M.; Liu, X.; He, T. J.; Liu, F. C. Chem. Phys. Lett. 2002, 361, 106-114.
28. Li, X. Y.; Czernuszewicz, R. S.; Kincaid, J. R.; Su, Y. O.; Spiro, T. G. J. Phys. Chem. 1990, 94, 31-47.