We have explored the potential energy surface of the triplet oxygen atom O(3P) reaction with 1,3-butadiene at CBS-QB3 levels of theory. Possible different pathways have been determined to better understand the reaction mechanism. Thus, the first pathway of the oxidation of 1,3-butadiene by the triplet oxygen O(3P) is show that the major product is CH3-CO-CH=CH2. The results agree with those obtained experimentally in relative to the reaction enthalpies. The transition state theory (TST) was employed to compute rate constants over the temperature range 297-798K. The obtained results have shown that the electrophilic O-addition pathways on the double bond are dominant up in the temperature range. The activation energy is in line with the proposed addition mechanism.
Atmospheric reactions Triplet oxygen atoms O(3P) CBS-QB3 method Potential energy surface. 1,3-butadiene
Birincil Dil | İngilizce |
---|---|
Konular | Kimya Mühendisliği |
Bölüm | Research Article |
Yazarlar | |
Erken Görünüm Tarihi | 16 Kasım 2022 |
Yayımlanma Tarihi | 15 Mayıs 2023 |
Gönderilme Tarihi | 20 Temmuz 2022 |
Yayımlandığı Sayı | Yıl 2023 Cilt: 7 Sayı: 2 |
Journal Full Title: Turkish Computational and Theoretical Chemistry
Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)