Quantum-Chemical Calculations for Paramagnetic 13C NMR Chemical Shifts of Iron-Bound Cyanide Ions of Iron Porphyrins in Ground and Low-Lying Excited States Containing Ferric (dxy)2(d xz,yz)3 and (dxy)1(d xz,yz)4 Configurations

Journal of the American Chemical Society

Volumn 126, Issue 2, 2004, Pages 486-487

  Hada, Masahiko ^a  

^a TOKYO METROPOLITAN UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CYANIDE; FERRIC ION; IRON; PORPHYRIN;

ARTICLE; CALCULATION; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL ANALYSIS; ELECTROCHEMICAL ANALYSIS; ELECTROCHEMISTRY; ENERGY; EXCITATION; PROTON NUCLEAR MAGNETIC RESONANCE; QUANTUM THEORY;

EID: 0346456890     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja038097n     Document Type: Article

References (19)

1. Goff, H. M. J. Am. Chem. Soc. 1977, 99, 7723-7725.
2. (a) Fujii, H. J. Am. Chem. Soc. 2002, 124, 5936-5937.
3. (b) Chacko, V. P.; La Mar, G. N. J. Am. Chem. Soc. 1982, 104, 7002-7007.
4. (a) Walker, F. A.; Nasri, H.; Turowska-Tyrk, I.; Mohanrao, K.; Watson, C. T.; Shokhirev, N. V.; Debrunner, P. G.; Scheidt, W. R. J. Am. Chem. Soc. 1996, 118, 12109-12118.
5. (b) Cheesman, M. R.; Walker, F. A. J. Am. Chem. Soc. 1996, 118, 7373-7380.
6. (c) Safo, M. K.; Gupta, G. P.; Watson, C. T.; Simonis, U.; Walker, F. A. ; Scheidt, W. R. J. Am. Chem. Soc. 1992, 114, 7066-7075.
7. Rivera, M.; Caignan, G. A.; Astashkin, A. V.; Raitsimring, A. M.; Shokhireva, T. Kh.; Walker, F. A. J. Am. Chem. Soc. 2002, 124, 6077-6089.
8. Nakamura, M.; Ikeue. T.; Fujii, H.; Yoshimura. T. J. Am. Chem. Soc. 1997, 119, 6284-6291.
9. (a) Nakatsuji, H. in Computational Chemistry: Reviews of Current Trends; Leszczynski, J., Ed.; World Scientific: Singapore, 1997; Vol. 2.
10. (b) Nakatsuji, H. Acta Chim. Hung. 1992, 129, 719.
11. (a) Nakatsuji, H.; Hirao, K. J. Chem. Phys. 1978, 68, 2053.
12. (b) Nakatsuji, H. Chem. Phys. Lett. 1978, 59, 362.
13. 4).
14. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; 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. P.; 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.; Pople, J. A. Gaussian 03, revision B.01; Gaussian, Inc.: Pittsburgh, PA, 2003.
15. (62221/6211/311) + diffuse-sp + f-function is used for Fe: (721/41) + diffuse-sp + d-function is used for C and N of CN; (651/51) + d-function is used for N of porphyrin and imidazole; and (651/51) is used for C of porphyrin and imidazole.
16. (a) Ramsey, N. F. Phys. Rev. 1950, 78, 699.
17. (b) Nakatsuji, H. In Nuclear Magnetic Shielding and Molecular Structure; Tossell, J., Ed.; NATO ASI Series; Reidel: Dordrecht, The Netherlands, 1998; p 263.
18. Rinkevicus, Z.; Vaara, J.; Telyatnyk, L.; Vahtras, O. J. Chem. Phys. 2003, 118, 2550.
19. The spin densities in eq 1 were calculated by the SAC-CI method, and the other parts (temperature-independent terms) were calculated using the DFT (B3LYP) wave functions.