A theoretical assignment of the stability of the isomerism in coumarin
محل انتشار: بیستمین کنفرانس شیمی فیزیک ایران (IPCC۲۰)
سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 378
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شناسه ملی سند علمی:
ISPTC20_110
تاریخ نمایه سازی: 2 تیر 1397
چکیده مقاله:
The reaction between dialkyl acetylenedicarboxylates (DAADs) and trialkyl phosphites in thepresence of 4-hydroxycoumarin lead to product 3-[2-(dialkoxyphosphoryl)-1, 2-dialkoxycarbonyl-ethyl]-4-hydroxycoumarins. Quantum mechanical calculations were undertaken for ascertain of stability of two isomerspossible product 4. Herein, theoretical calculations have been employed for the assignment of the most stableisomers anti and gauche product 4 at both the HF/6-31G (d, p) level and the B3LYP method with 6-311++G (d,p) basis set. The results showed that product 4 with anti HCCH arrangements are more stable than 4 with gaucheHCCH arrangements. The results (theoretical calculations) were consistent with the experimental data obtainedfrom NMR spectroscopy.
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نویسندگان
F Bayestizehi
Department of Chemistry, University of Sistan and Baluchestan, Zahedan, Iran
M Shahraki
Department of Chemistry, University of Sistan and Baluchestan, Zahedan, Iran
F Ghodsi
Department of Chemistry, University of Sistan and Baluchestan, Zahedan, Iran