TY - JOUR ID - 3877 TI - Experimental and Theoretical X-ray Charge-Density Study of   1-Cycloheptylidene-2-(2,4-dinitrophenyl)hydrazine: A Hydrazone Derivative JO - Scientia Iranica JA - SCI LA - en SN - 1026-3098 AU - Sharafi, Zahra AD - Islamic Azad University of Marvdasht Y1 - 2016 PY - 2016 VL - 23 IS - 3 SP - 1080 EP - 1088 KW - X-ray charge density KW - Hansen-Coppens formalism KW - QTAIM KW - multipolar model  DO - 10.24200/sci.2016.3877 N2 - 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. UR - https://scientiairanica.sharif.edu/article_3877.html L1 - https://scientiairanica.sharif.edu/article_3877_2f67ea158bc28d14c3e7afd1eb1973b1.pdf ER -