Experimental and computational insights for identification of dialkyl ۵-oxo-۵H-[۱,۳] thiazolo[۳,۲-a]pyrimidine-۲,۳-dicarboxylates
Publish place: Chemical Review and Letters، Vol: 6، Issue: 1
Publish Year: 1401
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:
JR_CHRL-6-1_004
تاریخ نمایه سازی: 15 مرداد 1402
Abstract:
The two-component reaction of ۲-thiouracil and dialkyl acetylenedicarboxylate in solvent-free conditions occurred under thermal conditions and dialkyl ۵-oxo-۵H-[۱,۳]thiazolo[۳,۲-a]pyrimidine-۲,۳-dicarboxylate derivatives produced were formed. The reaction proceeded smoothly and cleanly under mild reaction conditions. The structures of the products were confirmed by IR, ۱H NMR, ۱۳C NMR, and elemental analysis. We also used ethyl phenylacetylenecarboxylate and methyl acetylenecarboxylate in this reaction, but no reaction happened. Stability, dipole moment, and global reactivity parameters of the dimethyl ۵-oxo-۵H-[۱,۳]thiazolo[۳, ۲-a]pyrimidine-۲,۳-dicarboxylate molecule were calculated at the CAM-B۳LYP/۶-۳۱۱G(d,p) level of theory.
Authors
Nahid Shajari
Department of Chemistry, Zanjan Branch, Islamic Azad University, P.O. Box ۴۹۱۹۵-۴۶۷, Zanjan, Iran
Reza Ghiasi
Department of Chemistry, Faculty of science, East Tehran branch, Islamic Azad university, Qiam Dasht, Tehran, Iran
Ali Ramazani
Department of Chemistry, University of Zanjan, P.O. Box ۴۵۱۹۵-۳۱۳, Zanjan, Iran