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Physical Chemistry Research، جلد ۱۱، شماره ۳، صفحات ۵۱۱-۵۲۵
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عنوان انگلیسی Reactivity of Isothiasole with Dibromine and Sulfuryl Chloride
چکیده انگلیسی مقاله During this work, we studied the reactivity of 4-isothiazolin-3-one and 2-methyl-4-isothiazolin-3-one with Dibromine and with Sulfuryl Chloride by the DFT method at the level of base 6-311 G(d,p), using a descriptor of regio-selectivity called fukui indices. We noted from this study that the attack of Dibromine and Sulfuryl Chloride is carried out preferentially at the level of the C2=C3 bond of 4-isothiazoline-3-one and 2-methyl-4-isothiazoline-3-one. We also noticed that the 4-isothiazolin-3-one/SO2Cl2 and 2-methyl-4-isothiazolin-3-one/SO2Cl2 reactions are more favored kinetically than the 4-isothiazolin-3-one/Br2 and 2-methyl- 4-isothiazolin-3-one/Br2. The differences in electrophilic Δω between {Br2, SO2Cl2} and 4-isothiazolin-3-one and also between {Br2, SO2Cl2} and 2-methyl-4-isothiazolin-3-one vary from 3.430649 eV to 3.611297 eV. This shows that all the reactions studied have a polar character (Δω >1).
کلیدواژه‌های انگلیسی مقاله DFT,Chemical descriptor,2-Methyl-4-isothiazoline-3-one,4-Isothiazolin-3-one,Dibromine,Sulfuryl chloride
نویسندگان مقاله Jalil Zakaria |
aLaboratory of Engineering in Chemistry and Physics of Matter, Department of Chemistry and Environment, Faculty of Science and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco

El Hassan El Karni |
Laboratory of Engineering in Chemistry and Physics of Matter, Department of Chemistry and Environment, Faculty of Science and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco

Tarik EL Ouafy |
Laboratory of Engineering in Chemistry and Physics of Matter, Department of Physics and Chemistry, Polydisciplinary Faculty of Khouribga, Sultan Moulay Slimane University, Beni Mellal, Morocco

Malika Echajia |
Laboratory of Engineering in Chemistry and Physics of Matter, Department of Chemistry and Environment, Faculty of Science and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco

Mbarki Mohamed |
Laboratory of Engineering in Chemistry and Physics of Matter, Department of Chemistry and Environment, Faculty of Science and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco

Mustapha Oubenali |
Laboratory of Engineering in Chemistry and Physics of Matter, Department of Chemistry and Environment, Faculty of Science and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco

نشانی اینترنتی https://www.physchemres.org/article_155387_56d558457157012dd698923dec46769a.pdf
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