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<p>3-Methylaniline is an aromatic amine that plays a crucial role in the organic chemical industry, particularly in the production of intermediates for pharmaceuticals and dyes. However, it can cause environmental pollution and health risks if not properly managed. In this study, the H-abstraction and NH<sub>2</sub>-addition mechanisms of the reaction between 3-methylalinine and NH<sub>2</sub> were clarified using the high-level quantum chemistry method, CCSD(T), in conjunction with the Dunning basis set aug-cc-pVTZ. The bimolecular rate constants for the H-abstraction pathways were calculated over the 300–2000&#xa0;K temperature range using transition state theory, while those for the NH<sub>2</sub>-addition pathways were determined using the Rice–Ramsperger–Kassel–Marcus theory over the ranges of 300–2000&#xa0;K and 7.6–7600&#xa0;Torr. The most predominant product of the reaction was found to be 3-methylanilinyl with a product yield of nearly 97% at 300&#xa0;K. The contribution of the NH<sub>2</sub>-addition channels to the overall reaction rate and product distribution is minor. The overall rate constant of the reaction was found to be pressure-independent and was presented by the modified Arrhenius equation <i>k</i>(<i>T</i>) = 1.07 × 10<sup>−26</sup> T<sup>4.48</sup> exp(− 12.41 ± 0.33&#xa0;kJ&#xa0;mol<sup>−1</sup>/RT) cm<sup>3</sup>/molecule/s. The present investigation provides a comprehensive understanding of the mechanism and kinetics of the title reaction.</p>

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A theoretical investigation of the kinetics of hydrogen abstraction and amino radical addition to 3-methylaniline in the gas phase

  • 期刊论文

  • 发表日期：

    2025年7月1日

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  • Tien V. Pham

摘要

3-Methylaniline is an aromatic amine that plays a crucial role in the organic chemical industry, particularly in the production of intermediates for pharmaceuticals and dyes. However, it can cause environmental pollution and health risks if not properly managed. In this study, the H-abstraction and NH2-addition mechanisms of the reaction between 3-methylalinine and NH2 were clarified using the high-level quantum chemistry method, CCSD(T), in conjunction with the Dunning basis set aug-cc-pVTZ. The bimolecular rate constants for the H-abstraction pathways were calculated over the 300–2000 K temperature range using transition state theory, while those for the NH2-addition pathways were determined using the Rice–Ramsperger–Kassel–Marcus theory over the ranges of 300–2000 K and 7.6–7600 Torr. The most predominant product of the reaction was found to be 3-methylanilinyl with a product yield of nearly 97% at 300 K. The contribution of the NH2-addition channels to the overall reaction rate and product distribution is minor. The overall rate constant of the reaction was found to be pressure-independent and was presented by the modified Arrhenius equation k(T) = 1.07 × 10−26 T4.48 exp(− 12.41 ± 0.33 kJ mol−1/RT) cm3/molecule/s. The present investigation provides a comprehensive understanding of the mechanism and kinetics of the title reaction.