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Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry Volume 44, 2014 - Issue 9
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Original Articles

Crystal Structure, Quantum Chemical Investigation, and Thermal Behavior of Acyl Hydrazones C10H10N2O4·2H2O

Feng-Ying ChenCollege of Chemistry and Material Science, Northwest University and Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, Xi’an, P. R. China;Department of Chemistry & Chemical Engineering, Shangluo University, Shangluo, P. R. China
,
Wang-Ting WuCollege of Chemistry and Material Science, Northwest University and Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, Xi’an, P. R. China;Capital Museum, Beijing, P. R. China
,
Shui-Yang HeCollege of Chemistry and Material Science, Northwest University and Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, Xi’an, P. R. ChinaCorrespondence[email protected]
&
Zhen-Yi WenCollege of Chemistry and Material Science, Northwest University and Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, Xi’an, P. R. China
Pages 1345-1348 | Received 10 Mar 2013, Accepted 27 May 2013, Published online: 17 Apr 2014
 
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Abstract

N-(2-(propionic acid)-salicyloyl hydrazone C10H10N2O4·2H2O (H3L) was synthesized by refluxing the aroylhydrazine and pyruvic acid in nonaqueous ethanol. Single crystals of H3L suitable for X-ray measurement were obtained by methanol-water (V/V = 1:1). The theoretical studies on the title compound were carried out at HF/6–31+G(d) and B3LYP/6–31+G(d) levels. The res-ults indicated that HF/6–31+G(d) gave better structural optimization data than B3LYP/6–31+G(d) method. In addition, the thermal stability had been tested by TG-DTG under a nitrogen atmosphere.

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