Semiempirical Calculations of Some Internally Functionalized Oximes

Semiempirical calculations of some internally functionalized oximes i.e. 2-acetylthiophenyl oxime (I), 2-acetylfuryl oxime (II) and 2-acetylpyridyl oxime (III) have been carried out to understand their structural diversity. X - ray diffraction studies of these ligands shows that thiophene and pyridine derivatives are dimer & polymer respectively whereas furan derivative is a monomer in nature. Net atomic charges and atom electron density values of these oximes are in accordance with their X-ray crystal structure. Geometries of these ligands are also optimized with the help of semiempirical MO calculations.