Cơ Chế Phản ứng Thế Nucleophin (sn)

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Nghiên Cứu Ảnh Hưởng Nhóm Thế Đến Năng Lượng Liên Kết Nh Và Ái Lực Proton Của Dẫn Xuất Diphenylamin Bằng Phương Pháp Phiếm Hàm Mật Độ B3P86Đức Quân

Hue University Journal of Science: Natural Science, 2018

In this article, the N−H bond dissociation enthalpies (BDE) of a series of disubstituted diarylamines (YAr)2NH (Y = H, NH2, NO2, CF3, N(CH3)2, Cl, F, OCH3, CH3, CN) were determined using the DFT-based method of B3P86/6-311G with the deviation from the experimental data (about 0.2 kcal/mol). It was found that the effects of the substituents on the BDE(N−H) change slightly for the meta substituted position, and a clear effect trend was found when the substituent was at the para position. The BDE(N−H)s decrease remarkably at the para site with strong electron donating groups (EDGs) like OCH3, NH2, N(CH3)2 with the amount of 4.3, 7.9 và 7.9 kcal/mol, respectively, and a good correlation was observed between the Hammett constants and the BDE(N−H) values. Electron withdrawing groups (EWGs) increase the BDE(N−H)s up to 4.5 kcal/mol. In addition, the insight into the

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