Eilatin: Semiempirical MO Calculations of Molecular Structures and Electronic Spectra of the Unprotonated and N-Protonated Molecules

Abstract

The molecular structures and electronic spectra of eilatin and protonated eilatin molecules have been investigated in terms of AM1 and CNDO/S methods, the calculated electronic spectra of free and monoprotonated eilatin molecules being in good agreement with the electronic spectra of eilatin observed in non-acidic and acidic media.

References

1. (a) A. Rudi, Y. Benayahu, I. Goldberg and Y. Kashman, Tetrahedron Lett., 1988, 29, 6655; (b) A. Rudi and Y. Kashman, J. Org. Chem., 1989, 54, 5331.
2. (a) N. R. Shochet, A. Rudi, Y. Kashman, Y. Hod, M. R. El-Maghrabi and I. Spector, J. Cell. Physiol., 1993, 157, 481; (b) L. A. McDonald, G. S. Eldredge, L. R. Barrows and C. M. Ireland, J. Med. Chem., 1994, 37, 3819; (c) M. Lishner, I. Shur, I. Bleiberg, A. Rudi, Y. Kashman and I. Fabian, Leukemia, 1995, 9, 1543; (d) M. Einat, M. Lishner, A. Amiel, A. Nagler, S. Yarkorli, A. Rudi, Y. Kashman, D. Markel and I. Fabian, Exp. Hematol., 1995, 23, 1439; (e) M. Einat, A. Nagler, A. Amiel, M. D. Fejgin, A. Rudi, Y. Kashman and I. Fabian, Leukemia Res., 1996, 20, 751.
3. S. Nakahara, Y. Tanaka and A. Kubo, Heterocycles, 1993, 36, 1139.
4. G. Gellerman, M. Babad and Y. Kashman, Tetrahedron Lett., 1993, 34, 1827.
5. A. Rudi, Y. Kashman, D. Gut, F. Lellouche and M. Kol, Chem. Commun., 1997, 17.
6. Mopac 93 release Fujitsu limited, 1994.
7. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy and J. J. P. Stewart, J. Am. Chem. Soc., 1985, 107, 3902.
8. H. Baumanns, QCPE, 1977, 11, 333; G. Buemi, QCMP, #062; H. Kihara, JCPE Program No. 84, 1993.