NMR spectra of free-base porphine, porphyrazine, phthalocyanine and naphthalocyanine as well as their metal complexes: Density functional calculations

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 64, Issue 2, 2006, Pages 526-531

  Zhang, Xianxi ^a,b   Kobayashi, Nagao ^c   Jiang, Jianzhuang ^a  

^a SHANDONG UNIVERSITY   (China)

^b LIAOCHENG UNIVERSITY   (China)

^c TOHOKU UNIVERSITY   (Japan)

Author keywords

DFT method; Naphthalocyanine; NMR spectra; Phthalocyanine; Porphine; Porphyrazine

Indexed keywords

GEOMETRY; NUCLEAR MAGNETIC RESONANCE; OPTIMIZATION; ORGANOMETALLICS; PROBABILITY DENSITY FUNCTION; TENSORS;

CHEMICAL SHIFTS; INDEPENDENT ATOMIC ORBITAL (GIAO); NAPHTHALOCYANINE; PHTHALOCYANINE; PORPHINE; PORPHYRAZINE;

AROMATIC COMPOUNDS;

INDOLE DERIVATIVE; MAGNESIUM; METALLOPORPHYRIN; NITRILE; ORGANOMETALLIC COMPOUND; PHTHALOCYANINE; PORPHINE; PORPHYRIN;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

INDOLES; MAGNESIUM; MAGNETIC RESONANCE SPECTROSCOPY; METALLOPORPHYRINS; MODELS, CHEMICAL; NITRILES; ORGANOMETALLIC COMPOUNDS; PORPHYRINS;

EID: 33747332604     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2005.07.057     Document Type: Article

References (22)

1. In: Dolphin D. (Ed). The Porphyrins vols. 1-7 (1978/1979), Academic Press, New York
2. C. C. Leznoff, A.B.P. Lever, Phthalocyanines: Properties and Application, vols. 1-4, VCH Publishers Inc., New York, 1989, 1991, 1993, 1996.
3. Becker E.D., and Bradley R.B. J. Chem. Phys. 31 (1959) 1413
4. Kozlowski P.M., Wolinski K., Pulay P., Ye B.H., and Li X.Y. J. Phys. Chem. A 103 (1999) 420-425
5. Gomila R.M., Quiñonero D., Garau C., Frontera A., Ballester P., Costa A., and Deyà P.M. Chem. Phys. Lett. 360 (2002) 72-78
6. Frydman L., Olivieri A.C., Diaz L.E., Frydman B., Kustanovich I., and Vega S. J. Am. Chem. Soc. 111 (1989) 7001
7. Fleisher U., Kutzelnigg W., Lazzeretti P., and Muhlekampp V. J. Am. Chem. Soc. 116 (1994) 5298
8. Arduango III A.J., et al. J. Am. Chem. Soc. 116 (1994) 6361
9. Kobayashi N., Mack J., Ishii K., and Stillman M.J. Inorg. Chem. 41 (2002) 5350-5363
10. Zhang X.X., Zhang Y.X., and Jiang J.Z. J. Mol. Struct. Theochem. 673 (2004) 103-108
11. Zhang X.X., Zhang Y.X., and Jiang J.Z. Vib. Spectrosc. 33 1/2 (2003) 153-161
12. Zhang X.X., Bao M., Pan N., Zhang Y.X., and Jiang J.Z. Chin. J. Chem. 22 (2004) 325-332
13. Zhang X.X., Zhang Y.X., and Jiang J.Z. Spectrochim. Acta A 61 (2004) 2576-2583
14. Zhang X.X., Zhang Y.X., and Jiang J.Z. Spectrochim. Acta A 60 (2003) 2195-2200
15. Zhang X.X., Liu Z.Q., Sheng N., and Jiang J.Z. J. Mol. Struct. Theochem. 755 1-3 (2005) 179-186
16. Zhang X.X., and Jiang J.Z. J. Electron Spectrosc. Relat. Phenom. 142 (2005) 145-149
17. Ghosh A. Acc. Chem. Res. 31 (1998) 189
18. Kobayashi N., Nakajima S., Ogata H., and Fukuda T. Chem. Eur. J. 10 (2004) 6294-6312
19. Wolinski K., Hilton J.F., and Pulay P. J. Am. Chem. Soc. 112 (1990) 8251
20. X. Zhang, J. Jiang, in preparation.
21. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery Jr. 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., Baboul A.G., 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., 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 J.A. Gaussian'98, Revision A.9 (1998), Gaussian, Inc., Pittsburgh, PA
22. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., 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., 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., and Pople J.A. Gaussian'03, Revision B.05 (2003), Gaussian, Inc., Pittsburgh, PA