Computational Study of Regioselective Synthesis of Triflylpyrazole by Cycloaddition Reaction between Diphenyl Hydrazonoyl Chloride and Phenyl Triflyl Acetylene
- 作者: Nakhaei A.1, Davoodnia A.2, Morsali A.2,3
-
隶属关系:
- Young Researchers and Elite Club, Mashhad Branch
- Department of Chemistry, Mashhad Branch
- Research Center for Animal Development Applied Biology, Mashhad Branch
- 期: 卷 92, 编号 2 (2018)
- 页面: 271-279
- 栏目: Chemical Kinetics and Catalysis
- URL: https://journals.rcsi.science/0036-0244/article/view/169890
- DOI: https://doi.org/10.1134/S0036024418020036
- ID: 169890
如何引用文章
详细
The mechanism and regioselectivity of cycloaddition reaction between diphenyl hydrazonoyl chloride and phenyl triflyl acetylene as an electron-deficient dipolarophyl in acetonitrile at room temperature are theoretically investigated using density functional theory and solvent polarized continuum model. Two general mechanism, concerted and stepwise mechanism, have been proposed for this reaction. Each mechanism has two different paths and two possible products. The activation energies of pathways were calculated using quantum mechanical approach and compared with each other. An excellent agreement was observed between the previously reported experimental work and the theoretical approaches for regioselectivity of this reaction.
作者简介
Ahmad Nakhaei
Young Researchers and Elite Club, Mashhad Branch
编辑信件的主要联系方式.
Email: nakhaei_a@yahoo.com
伊朗伊斯兰共和国, Mashhad
Abolghasem Davoodnia
Department of Chemistry, Mashhad Branch
Email: nakhaei_a@yahoo.com
伊朗伊斯兰共和国, Mashhad
Ali Morsali
Department of Chemistry, Mashhad Branch; Research Center for Animal Development Applied Biology, Mashhad Branch
Email: nakhaei_a@yahoo.com
伊朗伊斯兰共和国, Mashhad; Mashhad, 917568