Synthesis, Crystal Structure and Quantum Chemistry of a Novel Schiff Base N-(2,4-Dinitro-phenyl)-N′-(1-phenyl-ethylidene)-hydrazine

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-H O hydrogen bonds into 1D infinite chains The crystal structure is consolidated by the intramolecular N-H center dot center dot center dot O hydrogen bonds weak intermolecular C-H center dot center dot center dot O 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 03 W 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.