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For the sake of simplicity, 1 e is discussed as a pyrazolylpyridine despite the fact that it contains a pyrazine instead of a pyridine system
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For the sake of simplicity, 1 e is discussed as a pyrazolylpyridine despite the fact that it contains a pyrazine instead of a pyridine system.
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26
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0842341771
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AM 1 calculations were carried out with the MOPAC 6.0 package in combination with the INSIGHTII graphical user interface (Biosym) on a Silicon Graphics 4D25 workstation. AM 1 and parameters used for calculations: a) M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, J. J. P. Stewart, J. Am. Chem. Soc. 1985, 107, 3902; b) M. J. S. Dewar, E. G. Zoebisch, Theochem 1988, 49, 1; c) M. J. S. Dewar, C. Jie, E. G. Zoebisch, Organometallics 1988, 7, 513.
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AM 1 calculations were carried out with the MOPAC 6.0 package in combination with the INSIGHTII graphical user interface (Biosym) on a Silicon Graphics 4D25 workstation. AM 1 and parameters used for calculations: a) M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, J. J. P. Stewart, J. Am. Chem. Soc. 1985, 107, 3902; b) M. J. S. Dewar, E. G. Zoebisch, Theochem 1988, 49, 1; c) M. J. S. Dewar, C. Jie, E. G. Zoebisch, Organometallics 1988, 7, 513.
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