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Communication | Special issue | Vol 42, No. 1, 1996, pp.43-45
Published online, 1st January, 1970
DOI: 10.3987/COM-95-S9
Theoretical Calculation-based Reproduction of Thermodynamic, Kinetic Behaviors and Cytotoxicity Azasteganes

Kiyoshi Tomioka, Motomu Kanai, and Nobuo Ikota

*The Institute of Scientific and Industrial Research, Osaka University, 8-1. Mihogaoka, Ibaraki, Osaka 567-0047, Japan


Theoretical calculation of azasteganes indicates that the thermodynamic control is operative in the isomerization of the pivotal biphenyl bond of 1 and 2 and kinetic control in epimerization at the sp3 center of 3 and 4. The calculated structures qualitatively reproduce the structure-cytotoxicity relationships of azasteganes.