@article { author = {Zakaria, Jalil and El Karni, El Hassan and EL Ouafy, Tarik and Echajia, Malika and Mohamed, Mbarki and Oubenali, Mustapha}, title = {Reactivity of Isothiasole with Dibromine and Sulfuryl Chloride}, journal = {Physical Chemistry Research}, volume = {11}, number = {3}, pages = {511-525}, year = {2023}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2022.341501.2098}, abstract = {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).}, keywords = {DFT,Chemical descriptor,2-Methyl-4-isothiazoline-3-one,4-Isothiazolin-3-one,Dibromine,Sulfuryl chloride}, url = {https://www.physchemres.org/article_155387.html}, eprint = {https://www.physchemres.org/article_155387_56d558457157012dd698923dec46769a.pdf} }