Calculation of the 1H , 13C , 14N and 33S hyperfine tensors of the 1,3,2-dithiazol-2-yl radical using hybrid density functionals

Chemical Physics Letters

Volumn 300, Issue 5-6, 1999, Pages 545-552

  Mattar, Saba M ^a  

^a UNIVERSITY OF NEW BRUNSWICK   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000310058     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(98)01450-X     Document Type: Article

References (25)

1. Mattar S.M. Chem. Phys. Lett. 287:1998;608.
2. Feller D., Davidson E.R. J. Chem. Phys. 80:1984;1006.
3. Engles B., Peyerimhoff S.D. Mol. Phys. 67:1989;583.
4. Feller D., Glendening E.D., McCullough E.A. Jr., Miller R.J. J. Chem. Phys. 99:1993;2829.
5. Chipman D.M., Carmichael I., Feller D. J. Chem. Phys. 95:1991;4702.
6. Mattar S.M., Doleman B.J. Chem. Phys. Lett. 216:1993;369.
7. Mattar S.M., Hamilton W.D., Kingston C.T. Chem. Phys. Lett. 271:1997;125.
8. J.B. Foresman, A. Frisch, in: Exploring Chemistry with Electronic Structure Models, Gaussian, Pittsburgh, PA, 1996, and references cited therein.
9. Adamo C., Barone V., Fortunelli V. J. Chem. Phys. 102:1995;1689.
10. V. Barone, in: D.P. Chong (Ed.), Advances in Density Functional Methods, World Scientific, Singapore, 1995.
11. O'Malley P.J. Chem. Phys. Lett. 262:1996;797.
12. O'Malley P.J. Chem. Phys. Lett. 285:1998;99.
13. O'Malley P.J. J. Phys. Chem. 101:1997;6334.
14. Preston K.F., Sandall J.P.B., Sutcliffe L.H. Magn. Res. Chem. 26:1988;755.
15. GAUSSIAN 98, Revision A, M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian, Pittsburgh, PA, 1998.
16. Bryan C.D., Cordes A.W., Haddon R.C., Hicks R.G., Kennepohl D.K., Mackinnon C.D., Oakley R.T., Palstra T.T.M., Perel A.S., Scott S.R., Schneemeyer L.F., Waszczak J.V. J. Am. Chem. Soc. 116:1994;1205.
17. Nesbet R.K. Proc. Roy. Soc. (London) A. 320:1955.
18. McConnell H.D., Chestnut D.B. J. Chem. Phys. 28:1958;107.
19. Amos T., Snyder L.C. J. Chem. Phys. 41:1964;1773.
20. McConnell H.D. J. Chem. Phys. 24:1958;764.
21. Mattar S.M., Kennedy C., Bourque C. Chem. Phys. Lett. 277:1994;539.
22. Mattar S.M. J. Phys. Chem. 92:1988;607.
23. W. Weltner Jr., Magnetic Atoms and Molecules, Van Nostrand Reinhold, New York, 1983.
24. McLachlan A.D., Dearman H.H., Lefebvre R. J. Chem. Phys. 33:1960;65.
25. Karplus M., Fraenkel G.K. J. Chem. Phys. 35:1961;1312.