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1 Polish Journal of Chemistry

1 2004

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Crystal Structure and Ab Initio Studies on (p-Methoxyphenyl)thiosemicarbazide

Zhao P., Jian F., Hou Y.

Polish Journal of Chemistry

2004

Vol. 78 / nr 10

1945-1951

(p-Methoxyphenyl)thiosemicarbazide [CH3OC6H4NHNHCSNH2] has been prepared and characterized by elemental analysis, IR, electronic absorption spectra and X-ray single crystal diffraction. In the crystal lattice, there exist some intermolecular hydrogen bonds, _-_ stacking interactions and C-Hźźź_ supramolecule interactions, which stabilize the crystal structure. Ab initio calculations at HF/6-31G* level of the structure, charges distribution, electronic spectra, natural population analysis and thermodynamic properties at different temperatures have been performed. The calculated results show that the sulfur atom and nitrogen atoms have bigger negative charges, which result in they are the potential sites to react with the metallic ions. The electronic transitions associated with the electronic absorption spectra are mainly derived from the contribution of bands pi-pi*.