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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 31, Number 4
BKCSDE 31(4)
April 20, 2010 

Synthesis, Crystal Structure and Quantum Chemistry of a Novel Schiff Base
Ning Ning Ji, Zhi Qiang Shi*, Ren Gao Zhao, Ze Bao Zheng, Zhi Feng Li
N-(2,4-Dinitro-phenyl)-N'-(1-phenyl-ethylidene)-hydrazine, Crystal structure, Quantum chemistry calculation
A novel Schiff base N-(2,4-dinitro-phenyl)-N'-(1-phenyl-ethylidene)-hydrazine has been synthesized and structurally characterized by X-ray single crystal diffraction, elemental analysis, IR spectra and UV-vis spectrum. The crystal belongs to monoclinic with space group P21/n. The molecules are connected via intermolecular O-H쨌쨌쨌O hydrogen bonds into 1D infinite chains. The crystal structure is consolidated by the intramolecular N-H쨌쨌쨌O hydrogen bonds. weak intermolecular C-H쨌쨌쨌O hydrogen bonds link the molecules into intriguing 3D framework. Furthermore, Density functional theory (DFT) calculations of the structure, stabilities, orbital energies, composition characteristics of some frontier molecular orbitals and Mulliken charge distributions of the title compound were performed by means of Gaussian 03W package and taking B3LYP/6-31G(d) basis set. The time-dependent DFT calculations have been employed to calculate the electronic spectrum of the title compound, and the UV-vis spectra has been discussed on this basis. The results show that DFT method at B3LYP/6-31G(d) level can well reproduce the structure of the title compound.
881 - 886
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