دورية أكاديمية
Unveiling the chemical kinetics of aminomethanol (NH2CH2OH): insights into ȮH and O2 photo-oxidation reactions and formamide dominance.
العنوان: | Unveiling the chemical kinetics of aminomethanol (NH |
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المؤلفون: | Rao Nulakani, Naga Venkateswara, Ali, Mohamad Akbar, Palazzetti, Federico, Fortenberry, Ryan C., Cassone, Giuseppe |
المصدر: | Frontiers in Chemistry; 2024, p1-17, 17p |
مصطلحات موضوعية: | CHEMICAL kinetics, METHANOL, PHOTOOXIDATION, FORMAMIDE, HYDROXYL group |
مستخلص: | Aminomethanol is released into the atmosphere through various sources, including biomass burning. In this study, we have expounded the chemical kinetics of aminomethanol in the reaction pathways initiated by the hydroxyl radical (OH) with the aid of ab /n/t/o//density functional theory (DFT) i.e., coupled-cluster theory (CCSD(T))//hybrid-DFT (M06-2X/6-311++G (3df, 3pd). We have explored various possible directions of the OH radical on aminomethanol, as well as the formation of distinct pre-reactive complexes. Our computational findings reveal that the H transfer necessitates activation energies ranging from 4.1 to 6.5 kcal/mol from the -CH |
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قاعدة البيانات: | Complementary Index |
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