Abstract
A new potassium compound of 4-iodo-3, 5-dimethyl-pyrazole was synthesized with acetylacetone and hydrazine hydrate as the starting materials via oximation, condensation cyclization, reduction, diazotization and iodination. The compound was characterized by elemental analysis, IR, and 1H NMR. The reaction mechanism of oximation was studied with the program of Gaussian 03, at the MP2/6-311 ++ G (d, p) level. The stable geometric configurations of acetylacetone-3-oxime (1) and its intermediate of 4-hydroxy-3-nitrosopent-3-en-2-one (1b) were confirmed at the same calculation level. Furthermore, the crystal structure was determined by single-crystal X-ray diffraction analysis. The crystal is monoclinic, P21/c space group, with crystal parameters a=0.77645 (10) nm, b=2.0361 (2) nm, c=1.05761 (13) nm, β=107.806 (2) °, V=1591.9 (3) nm^3, Z=4, D(subscript c)=2.012 g/cm^3, F (000)=904, R1=0.0398.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
