CRCU

Chemical Research in Chinese Universities ›› 2003, Vol. 19 ›› Issue (1): 100-106.

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Synthesis and Electronic Properties of 6-Chloro-2-diethylaminoethyl-3(2H)-pyridazinone

ZHOU Zi-yan2, SU Zhong-min1, WU Xue2, TIAN Guan-rong2, QUAN Jing2, ZHENG Ming-kui2,3   

  1. 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;
    2. Department of Chemistry and Engineering College, Yanbian University, Yanji 133002, China;
    3. Institute of Toxicity, Yashan 336-840, Korea
  • Received:2001-11-02 Online:2003-01-24 Published:2011-08-06
  • Supported by:

    Supported by the National Natural Science Foundation of China(No.20162005).

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Abstract: 6-Chloro-2-diethylaminoethyl-3(2H)-pyridazinone was synthesized by the reaction of 6-chloro-3(2H)-pyridazinone and 2-diethylamionethyl chloride reaction in methylbenzene. Then the structure was characterized by means of 1H NMR, IR, UV. By the method of ab initio HF and density functional theory (DFT) B3LYP, the geometric structures of the reagent intermediate, the product and its isomer were optimized and their total energies were calculated. The properties for the frontier molecular orbitals and the rules for energy distribution were analyzed systematically. It was shown that the energy of the nitrogen alkyl compound is lower than that of the oxy alkyl compound and the former is stable than the latter . This result is in accordance with the fact that 6-chloro-2-diethylaminoethyl-3(2H)-pyridazinone is synthesized by the reaction of 6-chloride-2-diethylaminoethyl-3(2H)-pyridazinone and 2-diethylaminoethyl chloride.

Key words: 6-Chloro-2-diethylaminoethyl-3(2H)-pyridazinone, Ab initio, DFT, Electronic properties