The calculation of 1H, 13C, 14N isotropic and anisotropic hyperfine interactions for the 3-methyl indole cation and neutral radicals using hybrid density functional methods: Models for in vivo tryptophan-based radicals

Chemical Physics Letters

Volumn 260, Issue 3-4, 1996, Pages 492-498

  O'Malley, Patrick J ^a   Ellson, Darryl A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030603949     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2614(96)00856-1     Document Type: Article

References (12)

1. [1] R.C. Prince and G.N. George, Trends Biol. Sci. 13 (1990) 170.
2. [2] J.E. Huyett, P.E. Doan, R. Gurbiel, A.L.P. Houseman, M. Sivaraja, D.B. Goodin and B. Hoffman, J. Am. Chem. Soc. 117 (1995) 9033.
3. [3] F. Lendzian, M. Sahlin, F. MacMillan, R. Bitti, R. Fiege, S. Potsch, B.-M. Sjoberg, A. Graslund, W. Lubitz and G. Lassman, J. Am. Chem. Soc. in press.
4. [4] S.E.J. Rigby, J.H.A. Nugent and P.J. O'Malley, Biochemistry 33 (1994) 10043.
5. [5] P.J. O'Malley and G.T. Babcock, J. Am. Chem. Soc. 108 (1986) 3995.
6. [6] I. Carmichael, Chem. Phys. 116 (1987) 351.
7. [7] C. Adamo, V. Barone and A. Fortunelli, J. Chem. Phys. 102 (1995) 384.
8. [8] V. Barone, in: Recent advances in density functional methods, ed. D.P. Chong (World Scientific, Singapore, 1995).
9. [9] A.D. Becke, J. Chem. Phys. 98 (1993) 1372.
10. [10] S.E. Walden and R.A. Wheeler, J. Phys. Chem. 100 (1996) 1530.
11. [11] G.M. Jensen, D.B. Goodin and S.W. Bunte, J. Phys. Chem. 100 (1996) 654.
12. [12] A.E. Reed, R.B. Weinstock and F. Weinhold, J. Chem. Phys. 83 (1985) 735.