How to cite this paper
Jalil, Z., El-Karni, E., Touil, M., Mbarki, M & Oubenali, M. (2025). The quantum chemical study of the reaction between chlorocarbonylsulfenyl chloride and benzamid.Current Chemistry Letters, 14(1), 21-30.
Refrences
1. Castro. M. Á., Gamito. A. M., Tangarife-Castaño. V., Roa-Linares. V., Miguel del Corral. J. M., Mesa-Arango. A. C., Francesch. A. M., Betancur-Galvis. L., San Feliciano. A. (2015). New 1.4-anthracenedione derivatives with fused heterocyclic rings: synthesis and biological evaluation. RSC Advances. 5(2). 1244–1261.
2. Wang. B.-L., Zhu. H.-W., Li. Z.-M., Wang. L.-Z., Zhang. X., Xiong. L.-X., Song. H.-B. (2017). Synthesis. biological evaluation and SAR analysis of novel poly-heterocyclic compounds containing pyridylpyrazole group. Pest Management Science. 74(3). 726–736.
3. Jalil Z., El Karni EL H., EL Ouafy T., Echajia M., M’barki M., Oubenali M. (2023). Reactivity of Isothiasole with Dibromine and Sulfuryl Chloride. Phys. Chem. Res.11(3). 511-525.
4. Zhang. L., Li. W., Xiao. T., Song. Z., Csuk. R., Li. S. (2018). Design and Discovery of Novel Chiral Antifungal Amides with 2-(2-Oxazolinyl) aniline as a Promising Pharmacophore. Journal of Agricultural and Food Chemistry. 66(34). 8957–8965.
5. Wu. Q.-F., Zhao. B., Fan. Z.-J., Zhao. J.-B., Guo. X.-F., Yang. D.-Y., Zhang. N.-L., Yu. B., Kalinina. T., Glukharevab. T. (2018). Design. synthesis and fungicidal activity of isothiazole–thiazole derivatives. RSC Advances. 8(69). 39593–39601.
6. Herman. A., Aerts. O., de Montjoye. L., Tromme. I., Goossens. A., Baeck. M. (2018). Isothiazolinone derivatives and allergic contact dermatitis: a review and update. The European Academy of Dermatology and Venereology. 33(2). 267–276.
7. Silva. A. D. O., McQuade. J., Szostaka. M. (2019). Recent Advances in the Synthesis and Reactivity of Isothiazoles. Advanced Synthesis & Catalysis. 361(13). 3050-3067.
8. Garozzo. A., Stivala. A., Tempera. G., Castro. A. (2010). Antipoliovirus activity and mechanism of action of 3-methylthio-5-phenyl-4-isothiazolecarbonitrile. Antiviral Research. 88(3). 325-328.
9. Banerjee, A., Yadav, P. S., Bajpai, M., Sangana, R. R., Gullapalli, S., Gudi, G. S., Gharat, L. A. (2012). Isothiazole and isoxazole fused pyrimidones as PDE7 inhibitors: SAR and pharmacokinetic evaluation. Bioorg. Med. Chem. Lett. 22, 3223.
10. Zhang, X., Cai, C., Sui, Z., Macielag, M., Wang, Y., Yan, W., Suckow, A., Hua, H., Bell, A., Haug, P., Clapper, W., Jenkinson, C., Gunnet, J., Leonard, J., Murray, W. V. (2017). Discovery of an Isothiazole-Based Phenylpropanoic Acid GPR120 Agonist as a Development Candidate for Type 2 Diabetes. ACS Med. Chem. Lett. 8, 947.
11. Ambati, S. R., Gudala, S., Sharma, A., Penta, S., Reddy, V. L., Bomma, Y., Janapala, V. R., Pola, S. (2017). Facile Synthesis of Novel 3-(4-phenylisothiazol-5-yl)-2H-chromen-2-one Derivatives as Potential Anticancer Agents. J. Heterocycl. Chem. 54, 2333.
12. Kletskov. A. V., Bumagin. N. A., Zubkova. F. I., Grudinin. D. G., Potkin. V. I. (2020). Isothiazoles in the Design and Synthesis of Biologically Active Substances and Ligands for Metal Complexes. Synthesis. 52(02).159-188.
13. Vektariene. A., Vektaris. G., Svoboda. J. (2009). A theoretical approach to the nucleophilic behavior of benzofused thieno [3.2-b] furans using DFT and HF based reactivity descriptors. Arkivoc. (7). 311-329.
14. EL Ouafy. H., Aamor. M., Oubenali. M., Mbarki. M., EL Haimouti. A., EL Ouafy T. (2022). Molecular Structure. Electrostatic Potential and HOMO. LUMO Studies of 4-Aminoaniline. 4-Nitroaniline and 4-Isopropylaniline by DFT. Science & Technology Asia. 27(1). 9-19.
15. EL Ouafy. H., EL Ouafy. T., Oubenali. M., EL Haimouti. A., Gamouh. A., Mbarki. M. (2021). Analysis of the Chemical Reactivity of Limonene by the Functional Density Theory Method Using Global Descriptors. Journal of Chemical Health Risks. 11(2). 213-221.
16. EL Ouafy, H., Aamor, M., Oubenali, M., Mbarki, M., Gamouh, A., EL Haimouti, A., & EL Ouafy, T. (2021). 4-Bromo-N.N-dimethylaniline. 4-fluoro-N.N-dimethylaniline. 4-methyl-N.N-dimethylaniline: Density-functional theory study. Science. Engineering and Health Studies. 15. 21020012.
17. EL Ouafy. H., Aamor. M., Oubenali. M., Mbarki. M., EL Haimouti. A., EL Ouafy. T. (2022). Theoretical study of the stability and reactivity of salicylic acid isomers by the DFT method. Current Chemistry Letters. 11(2). 183–190.
18. Parr. R. G., Donnelly. R. A., Levy. M., Palke. W. E. (1978). Electronegativity: The density functional viewpoint. Chemical Physics. 68(8). 3801–3807.
19. Parr. R. G., Pearson. R. G. (1983). Absolute hardness: companion parameter to absolute electronegativity. American Chemical Society. 105(26). 7512–7516.
20. Parr. R. G., Szentpály. L. v., Liu. S. (1999). Electrophilicity Index. American Chemical Society. 121(9). 1922–1924.
21. Chattaraj. P. K., Giri. S. (2009). Electrophilicity index within a conceptual DFT framework. Royal Society of Chemistry. 105. 13–39.
22. Domingo. L. R., Ríos-Gutiérrez. M., Pérez. P. (2016). Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity. Molecules. 21(6). 748.
23. Domingo. L. R., Pérez. P., Sáez. J. A. (2013). Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions. RSC Adv. 3(5). 1468.
24. Domingo. L. R. (2024). 1999 – 2024. a Quarter Century of the Parr’s Electrophilicity Index. Scientiae Radices. 3(3). 157-186.
25. Domingo. L. R., Chamorro. E., Pérez. P. (2008). Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study. Organic Chemistry. 73(12). 4615–4624.
26. Jaramillo. P., Domingo. L. R., Chamorro. E., Pérez. P. (2008). A further exploration of a nucleophilicity index based on the gas-phase ionization potentials. Molecular Structure: THEOCHEM. 865(1-3). 68–72.
27. Domingo. L. R., Pérez. P. (2013). Global and local reactivity indices for electrophilic/nucleophilic free radicals. Organic and Biomolecular Chemistry. 11(26). 4350.
28. Domingo. L. R., Pérez. P. (2013). Global and local reactivity indices for electrophilic /nucleophilic free radicals. Organic & Biomolecular Chemistry, 11(26), 4350.
29. Ben El Ayouchia, H., Bahsis, L., Anane, H., Domingo, L. R., Stiriba, S. E. (2018). Understanding the mechanism and regioselectivity of the copper(I) catalyzed [3 + 2] cycloaddition reaction between azide and alkyne: a systematic DFT study. RSC Adv. 8(14), 7670–7678.
30. Yang. W., Mortier. W. J. (1986). The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines. J Am Chem Soc. 108(19). 5708–5711.
2. Wang. B.-L., Zhu. H.-W., Li. Z.-M., Wang. L.-Z., Zhang. X., Xiong. L.-X., Song. H.-B. (2017). Synthesis. biological evaluation and SAR analysis of novel poly-heterocyclic compounds containing pyridylpyrazole group. Pest Management Science. 74(3). 726–736.
3. Jalil Z., El Karni EL H., EL Ouafy T., Echajia M., M’barki M., Oubenali M. (2023). Reactivity of Isothiasole with Dibromine and Sulfuryl Chloride. Phys. Chem. Res.11(3). 511-525.
4. Zhang. L., Li. W., Xiao. T., Song. Z., Csuk. R., Li. S. (2018). Design and Discovery of Novel Chiral Antifungal Amides with 2-(2-Oxazolinyl) aniline as a Promising Pharmacophore. Journal of Agricultural and Food Chemistry. 66(34). 8957–8965.
5. Wu. Q.-F., Zhao. B., Fan. Z.-J., Zhao. J.-B., Guo. X.-F., Yang. D.-Y., Zhang. N.-L., Yu. B., Kalinina. T., Glukharevab. T. (2018). Design. synthesis and fungicidal activity of isothiazole–thiazole derivatives. RSC Advances. 8(69). 39593–39601.
6. Herman. A., Aerts. O., de Montjoye. L., Tromme. I., Goossens. A., Baeck. M. (2018). Isothiazolinone derivatives and allergic contact dermatitis: a review and update. The European Academy of Dermatology and Venereology. 33(2). 267–276.
7. Silva. A. D. O., McQuade. J., Szostaka. M. (2019). Recent Advances in the Synthesis and Reactivity of Isothiazoles. Advanced Synthesis & Catalysis. 361(13). 3050-3067.
8. Garozzo. A., Stivala. A., Tempera. G., Castro. A. (2010). Antipoliovirus activity and mechanism of action of 3-methylthio-5-phenyl-4-isothiazolecarbonitrile. Antiviral Research. 88(3). 325-328.
9. Banerjee, A., Yadav, P. S., Bajpai, M., Sangana, R. R., Gullapalli, S., Gudi, G. S., Gharat, L. A. (2012). Isothiazole and isoxazole fused pyrimidones as PDE7 inhibitors: SAR and pharmacokinetic evaluation. Bioorg. Med. Chem. Lett. 22, 3223.
10. Zhang, X., Cai, C., Sui, Z., Macielag, M., Wang, Y., Yan, W., Suckow, A., Hua, H., Bell, A., Haug, P., Clapper, W., Jenkinson, C., Gunnet, J., Leonard, J., Murray, W. V. (2017). Discovery of an Isothiazole-Based Phenylpropanoic Acid GPR120 Agonist as a Development Candidate for Type 2 Diabetes. ACS Med. Chem. Lett. 8, 947.
11. Ambati, S. R., Gudala, S., Sharma, A., Penta, S., Reddy, V. L., Bomma, Y., Janapala, V. R., Pola, S. (2017). Facile Synthesis of Novel 3-(4-phenylisothiazol-5-yl)-2H-chromen-2-one Derivatives as Potential Anticancer Agents. J. Heterocycl. Chem. 54, 2333.
12. Kletskov. A. V., Bumagin. N. A., Zubkova. F. I., Grudinin. D. G., Potkin. V. I. (2020). Isothiazoles in the Design and Synthesis of Biologically Active Substances and Ligands for Metal Complexes. Synthesis. 52(02).159-188.
13. Vektariene. A., Vektaris. G., Svoboda. J. (2009). A theoretical approach to the nucleophilic behavior of benzofused thieno [3.2-b] furans using DFT and HF based reactivity descriptors. Arkivoc. (7). 311-329.
14. EL Ouafy. H., Aamor. M., Oubenali. M., Mbarki. M., EL Haimouti. A., EL Ouafy T. (2022). Molecular Structure. Electrostatic Potential and HOMO. LUMO Studies of 4-Aminoaniline. 4-Nitroaniline and 4-Isopropylaniline by DFT. Science & Technology Asia. 27(1). 9-19.
15. EL Ouafy. H., EL Ouafy. T., Oubenali. M., EL Haimouti. A., Gamouh. A., Mbarki. M. (2021). Analysis of the Chemical Reactivity of Limonene by the Functional Density Theory Method Using Global Descriptors. Journal of Chemical Health Risks. 11(2). 213-221.
16. EL Ouafy, H., Aamor, M., Oubenali, M., Mbarki, M., Gamouh, A., EL Haimouti, A., & EL Ouafy, T. (2021). 4-Bromo-N.N-dimethylaniline. 4-fluoro-N.N-dimethylaniline. 4-methyl-N.N-dimethylaniline: Density-functional theory study. Science. Engineering and Health Studies. 15. 21020012.
17. EL Ouafy. H., Aamor. M., Oubenali. M., Mbarki. M., EL Haimouti. A., EL Ouafy. T. (2022). Theoretical study of the stability and reactivity of salicylic acid isomers by the DFT method. Current Chemistry Letters. 11(2). 183–190.
18. Parr. R. G., Donnelly. R. A., Levy. M., Palke. W. E. (1978). Electronegativity: The density functional viewpoint. Chemical Physics. 68(8). 3801–3807.
19. Parr. R. G., Pearson. R. G. (1983). Absolute hardness: companion parameter to absolute electronegativity. American Chemical Society. 105(26). 7512–7516.
20. Parr. R. G., Szentpály. L. v., Liu. S. (1999). Electrophilicity Index. American Chemical Society. 121(9). 1922–1924.
21. Chattaraj. P. K., Giri. S. (2009). Electrophilicity index within a conceptual DFT framework. Royal Society of Chemistry. 105. 13–39.
22. Domingo. L. R., Ríos-Gutiérrez. M., Pérez. P. (2016). Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity. Molecules. 21(6). 748.
23. Domingo. L. R., Pérez. P., Sáez. J. A. (2013). Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions. RSC Adv. 3(5). 1468.
24. Domingo. L. R. (2024). 1999 – 2024. a Quarter Century of the Parr’s Electrophilicity Index. Scientiae Radices. 3(3). 157-186.
25. Domingo. L. R., Chamorro. E., Pérez. P. (2008). Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study. Organic Chemistry. 73(12). 4615–4624.
26. Jaramillo. P., Domingo. L. R., Chamorro. E., Pérez. P. (2008). A further exploration of a nucleophilicity index based on the gas-phase ionization potentials. Molecular Structure: THEOCHEM. 865(1-3). 68–72.
27. Domingo. L. R., Pérez. P. (2013). Global and local reactivity indices for electrophilic/nucleophilic free radicals. Organic and Biomolecular Chemistry. 11(26). 4350.
28. Domingo. L. R., Pérez. P. (2013). Global and local reactivity indices for electrophilic /nucleophilic free radicals. Organic & Biomolecular Chemistry, 11(26), 4350.
29. Ben El Ayouchia, H., Bahsis, L., Anane, H., Domingo, L. R., Stiriba, S. E. (2018). Understanding the mechanism and regioselectivity of the copper(I) catalyzed [3 + 2] cycloaddition reaction between azide and alkyne: a systematic DFT study. RSC Adv. 8(14), 7670–7678.
30. Yang. W., Mortier. W. J. (1986). The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines. J Am Chem Soc. 108(19). 5708–5711.