التفاصيل البيبلوغرافية
| العنوان: |
Quantum Chemical Study of Mechanisms of Organic Reactions: XIII. Reaction of Propargyl Chloride with Dipotassium Ethane-1,2-bis(thiolate) in the System Hydrazine Hydrate–Potassium Hydroxide. Heterocyclization Pathways. |
| المؤلفون: |
Chirkina, E. A., Grabelnykh, V. A., Korchevin, N. A., Krivdin, L. B., Rozentsveig, I. B. |
| المصدر: |
Russian Journal of Organic Chemistry; Oct2024, Vol. 60 Issue 10, p1932-1944, 13p |
| مصطلحات موضوعية: |
ORGANIC reaction mechanisms, REARRANGEMENTS (Chemistry), DENSITY functional theory, HYDRAZINE, HYDRAZINES |
| مستخلص: |
The reaction of propargyl chloride with ethane-1,2-bis(thiolate) in the system hydrazine hydrate–potassium hydroxide has been simulated using the combined CCSD(T)/6-31+G*//B3LYP/6-311++G** approach. Elementary steps of the process and possible heterocyclization pathways of the primary intermediates have been identified. Under experimental conditions (40–42°C, 6 h), the title reaction produced 25% of 2-methyl-5,6-dihydro-1,4-dithiine and 24% of 4,7-dithiadeca-2,8-diyne. No cyclic products were formed at –10 to –15°C. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |