A Conformational Study of (E)- and (Z)-Pyridine-2-Carbaldehyde-2′-Pyridylhydrazone
The conformational studies for (E)- and (Z)-pyridine-2-carbaldehyde-2′-pyridylhydrazone, using eight conformational structure has been analyzed by DFT method in B3LYP level of theory and 6-31G* basis set to obtain energy. This study shows how the stereoelectronic
effect contributes to understanding of its selectivity reaction. The gas phase structures are discussed based on thermodynamic values. The possible effects for the difference at the rotational barrier are a 1,3-diaxial interaction between hydrogen, stereo-electronic effects of nitrogen atoms,
and intramolecular hydrogen bond. N1H and N5 is more favored than hydrogen bond interactions between of C3H and N11. Semi-empirical and DFT methods have been showed the some predictive capacity for the structure of lowest energy.
Keywords: CONFORMATIONAL ANALYSIS; DFT; HYDRAZONES; PM3; RELATIVE ENERGY BARRIER; STEREOELECTRONIC
Document Type: Research Article
Publication date: 01 October 2011
- Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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