Accurate predictions of the EPR parameters in planar cobalt(II) complexes by hybrid density functional theory

Inorganica Chimica Acta

Volumn 359, Issue 12, 2006, Pages 3865-3870

  Zbiri, Mohamed ^a  

^a UNIVERSITY OF FRIBOURG   (Switzerland)

Author keywords

Cobalt complexes; EPR parameters; Hybrid DFT; Planar symmetry

Indexed keywords

DENSITY FUNCTIONAL THEORY; PARAMAGNETIC RESONANCE; TENSORS;

ACCURATE PREDICTION; COBALT COMPLEXES; COMPARATIVE STUDIES; EPR PARAMETERS; HYBRID DENSITY FUNCTIONAL THEORY; HYBRID DFT; HYBRID FUNCTIONALS; PLANAR SYMMETRY;

COBALT COMPOUNDS;

EID: 33746351347     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ica.2006.05.020     Document Type: Article

References (50)

1. Wertz J.E., and Bolton J.R. Electron Spin Resonance (1986), Chapman & Hall, New York
2. Harriman J.E. Theoretical Foundations of Electron Spin Resonance (1978), Academic Press, New York
3. Lushington G.H., and Grein F. J. Chem. Phys. 106 (1997) 3292
4. Ziegler T. Can. J. Chem. 73 (1995) 743
5. Atanasov M., Baerends E.J., Baettig P., Bruyndonckx R., Daul C., Rauzy C., and Zbiri M. Chem. Phys. Lett. 399 (2004) 433
6. Kaupp M., Reviakine R., Malkina O.L., Arbuznikov A., Schimmelpfenning B., and Malkin V.G. J. Comput. Chem. 23 (2002) 794
7. Buhl M., Malkina O.L., and Malkin V.G. Helv. Chim. Acta 79 (1996) 742
8. Neese F. J. Chem. Phys. 115 (2001) 11080
9. van Lenthe E., Snijders J.G., and Baerends E.J. J. Chem. Phys. 105 (1996) 6505
10. van Lenthe E., van Leeuwen R., Baerends E.J., and Snijders J.G. Int. J. Quantum Chem. 57 (1996) 281
11. Arbuznikov A.V., Kaupp M., Malkin V.G., Reviakine R., and Malkina O.L. Phys. Chem. Chem. Phys. 4 (2002) 5467
12. Becke A.D., and Roussel M.R. Phys. Rev. A 39 (1989) 3761
13. Becke A.D. J. Comput. Chem. 20 (1999) 63
14. Schpper P.R.T., Gritsenko O.V., van Gisbergen S.J.A., and Baerends E.J. J. Chem. Phys. 112 (2000) 652
15. Munzarova M., and Kaupp M. J. Phys. Chem. A 103 (1999) 9966
16. Munzarova M.L., Kubacek P., and Kaupp M. J. Am. Chem. Soc. 112 (2000) 11900
17. Zbiri M., Saha S., Adhikary C., Chaudhuri S., Daul C., and Koner S. Inorg. Chim. Acta 359 (2006) 1193
18. Daul C., Schlaepfer C.W., and von Zelewsky A. Struct. Bond. 36 (1978) 128
19. Harris J. Phys. Rev. B 29 (1984) 1648
20. Becke A.D. J. Chem. Phys. 88 (1988) 1053
21. Becke A.D. Phys. Rev. A 38 (1988) 3098
22. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
23. Stephens P.J., Devlin F.J., Chabalowski C.F., and Frisch M.J. J. Phys. Chem. 98 (1994) 11623
24. Perdew J.P., Ernzerhof M., and Burke A.D. J. Chem. Phys. 105 (1996) 9982
25. Burke A.D., Ernzerhof M., and Perdew J.P. Chem. Phys. Lett. 265 (1997) 115
26. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
27. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 78 (1997) 1396 (Erratum)
28. Pople J.A., Head-Gordon M., Fox D.J., Raghavachari K., and Curtiss L.A. J. Chem. Phys. 90 (1989) 5622
29. 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., Bakken V., 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 C.02 (2004), Gaussian Inc., Wallingford, CT
30. Becke A.D. J. Chem. Phys. 98 (1993) 5648
31. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
32. Miehlich B., Savin A., Stoll H., and Preuss H. Chem. Phys. Lett. 157 (1989) 200
33. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
34. Perdew J.P., Burke K., and Wang Y. Phys. Rev. B 54 (1996) 16533
35. Adamo C., and Barone V. J. Chem. Phys. 108 (1998) 646
36. Adamo C., and Barone V. J. Chem. Phys. 110 (1999) 6158
37. Adamo C., Scuseria G.E., and Barone V. J. Chem. Phys. 111 (1999) 2889
38. Dodds J.L., McWeeny R., and Sadlej A.J. Mol. Phys. 41 (1980) 1419
39. Wolinski K., Hilton J.F., and Pulay P. J. Am. Chem. Soc. 112 (1990) 8251
40. Cariati F., Morazzoni F., Busetto C., Del Piero G., and Zazetta A. J. Chem. Soc., Dalton Trans. 4 (1976) 342
41. Barone V. In: Chong D.P. (Ed). In Recent Advances in Density Functional Methods. Part I (1996), World Scientific Publ. Co., Singapore
42. Rassolov V.A., Ratner M.A., Pople J.A., Redfern P.C., and Curtiss L.A. J. Comput. Chem. 22 (2001) 976
43. Petersson G.A., and Al-Laham M.A. J. Chem. Phys. 94 (1991) 6081
44. Raghavachari K., and Trucks G.W. J. Chem. Phys. 91 (1989) 1062
45. Malkina O.L., Vaara J., Schimmelpfenning B., Munzarova M., Malkin V.G., and Kaupp M. J. Am. Chem. Soc. 122 (2000) 9206
46. Lushington G.H., and Grein F. Theor. Chim. Acta 93 (1996) 259
47. Engstrom M., Minaev B., Vahtras O., and Agren H. Chem. Phys. 237 (1998) 149
48. Schreckenbach G., and Ziegler T. J. Phys. Chem. A 101 (1997) 3388
49. Neese F. J. Chem. Phys. 122 (2005) 34107
50. Weltner W. Magnetic Atoms and Molecules (1983), van Nostrand, New York