Atmospheric reaction pathways of methanimine and nitroxyl: a theoretical study
| العنوان: | Atmospheric reaction pathways of methanimine and nitroxyl: a theoretical study |
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| المؤلفون: | Reza Zareipour, Morteza Vahedpour |
| المصدر: | Structural Chemistry. 31:85-95 |
| بيانات النشر: | Springer Science and Business Media LLC, 2019. |
| سنة النشر: | 2019 |
| مصطلحات موضوعية: | 010405 organic chemistry, Kinetics, Nitroxyl, Atmospheric temperature range, 010402 general chemistry, Condensed Matter Physics, Kinetic energy, 01 natural sciences, 0104 chemical sciences, Adduct, chemistry.chemical_compound, Transition state theory, Reaction rate constant, chemistry, Computational chemistry, Singlet state, Physical and Theoretical Chemistry |
| الوصف: | The kinetics and mechanisms of atmospheric reaction of methanimine (H2CNH) with nitroxyl on the singlet surface were studied by employing DFT, MP2, and CCSD(T) methods along with the 6-311++G(3df, 3pd) and aug-cc-pVTZ basis sets. Also, thermodynamic parameters and rate constants have been computed in the temperature range of 300–3000 K using conventional transition state theory and RRKM theories at MP2/6-311++G(3df,3pd) level. The results show that seven adducts can be produced. Two of them are highly thermodynamically stable (CH4+N2O and HNCNH+H2O). In kinetic point of view, HCN + HNOH and H2CN + H2NO adducts (due to passing one corresponding low-level transition state) are favorable pathways of title reaction. |
| تدمد: | 1572-9001 1040-0400 |
| DOI: | 10.1007/s11224-019-01375-0 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::2d7fc2c7fa074fc97662b3497dcde31e https://doi.org/10.1007/s11224-019-01375-0 |
| Rights: | CLOSED |
| رقم الانضمام: | edsair.doi...........2d7fc2c7fa074fc97662b3497dcde31e |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 15729001 10400400 |
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| DOI: | 10.1007/s11224-019-01375-0 |