Quantum mechanical prediction of the magnetic titration curve of a nitroxide 'spin probe'

Chemical Physics Letters

Volumn 336, Issue 3-4, 2001, Pages 349-356

  Improta, R ^a   Scalmani, G ^a   Barone, V ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001264023     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(01)00076-8     Document Type: Article

References (30)

1. Berliner L.J. Spin Labeling: Theory and Applications. 1976;Academic Press, New York.
2. Keana J.F.W. Chem. Rev. 78:1978;37.
3. Knauer B.R., Napier J.J. J. Am. Chem. Soc. 98:1976;4395.
4. Schwartz R.N., Peric M., Smith S.A., Bales B.L. J. Phys. Chem. 101:1997;8735.
5. Barone V., Grand A., Minichino C., Subra R. J. Phys. Chem. 97:1993;6355.
6. Rassat A. Pure Appl. Chem. 62:1990;223.
7. Khramtsov V.V., Weiner L.M., Grigoriev I.A., Volodarsky L.B. Chem. Phys. Lett. 91:1982;69.
8. Keana J.F.W., Acarregui M.J., Boyle S.L.M. J. Am. Chem. Soc. 104:1982;827.
9. Symons M.C.R., Pena-Nuez A. J. Chem. Soc. Faraday Trans. 1(81):1985;2421.
10. Adamo C., Barone V. J. Chem. Phys. 110:1999;6158.
11. J.B. Foresman, A.E. Frisch (Eds.), Exploring Chemistry with Electronic Structure Methods, second ed., Gaussian Inc., Pittsburgh PA, 1996.
12. Barone V., Cossi M. J. Phys. Chem. A. 102:1998;1995.
13. Barone V., Cossi M., Tomasi J. J. Chem. Phys. 107:1997;3210.
14. V. Barone, in: D.P. Chong (Ed.), Recent Advances in Density Functional Methods, World Scientific, Singapore, 1995, p. 287.
15. Barone V., Bencini A., Cossi M., di Matteo A., Mattesini M., Totti F. J. Am. Chem. Soc. 120:1998;7069.
16. Barone V., Bencini A., di Matteo A. J. Am. Chem. Soc. 119:1997;10 831.
17. di Matteo A., Barone V. J. Phys. Chem. A. 103:1999;7676.
18. Weltner W. Magnetic Atoms and Molecules. 1989;Dover, New York.
19. McConnel H.M., Chesnut D.B. J. Chem. Phys. 28:1958;107.
20. Dapprich S., Komaromi I., Byum K.S., Morokuma K., Frisch M.J. Theochem. 461:1999;1.
21. Chipman D.M. Theor. Chim. Acta. 76:1989;73.
22. R. Improta, V. Barone, in preparation.
23. Schüürmann G., Cossi M., Barone V., Tomasi J. J. Phys. Chem. A. 102:1998;6706.
24. daSilva C.O., da Silva E.C., Nascimento M.A.C. J. Phys. Chem. A. 103:1999;11 194.
25. da Silva C.O., da Silva E.C., Nascimento M.A.C. J. Phys. Chem. A. 104:2000;2402.
26. GAUSSIAN development version C01, M.J. Frisch, Gaussian Inc., Pittsburgh, PA, 2000.
27. Chion B., Lajzrowicz J. Acta Cryst. B. 24:1968;196.
28. Boeyens J.C.A., Kruger G.J. Acta Cryst. B. 26:1970;668.
29. Improta R., di Matteo A., Barone V. Teor. Chim. Acc. 104:2000;273.
30. R. Improta, V. Barone, Recent Advances in Density Functional Theory, in press.