Conformation analyses of N-(3-pyridyl)-2-oxo-1-naphthylidenemethylamine

Ankara University, Faculty of Sciences, Department of Physics, TR-06100 Tandogan, Ankara, Turkey

E-mail : unver@science.ankara.edu.tr

Manuscript received 27 August 2001, revised 15 January 2002, accepted 12 February 2002

N-(3-Pyridyl)-2-oxo-1-naphthylidenemethylamine (1) has been studied by AM1 and PM3 semi-empirical quantum mechanical methods. Minimum energy conformation from AM1 and PM3 are calculated as a function of 0 (C10-C11-N1-C12). Tautomerism and tautomer conformations of the compound (I) have also been investigated by AM1 and PM3 semi-empirical quantum mechanical calculations and found that the non-planar conformation is the most stable conformation in all calculations.