Experimental and Theoretical X-ray Charge-Density Study of   1-Cycloheptylidene-2-(2,4-dinitrophenyl)hydrazine: A Hydrazone Derivative


Islamic Azad University of Marvdasht


The experimental X-ray charge density analysis of a hydrazone derivative was obtained by multipolar Hansen-Coppens formalism refinement through high resolution low-temperature X-ray diffraction data at 100(1) K and the results compared to its theoretical calculation data by Gaussian wavefunctions in connection to the AIM2000 program package. The molecular properties of the title compound resulted from the combined experimental and the quantum theory of atoms in molecules (QTAIM) studies. The topological properties of the covalent bonds, intramolecular and intermolecular interactions such as hydrogen bonding, ππ, C–HO and (NO2)NO(NO2) have been investigated.