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Information × Registration Number 0221U103438, 0120U104699 , R & D reports Title Azidopurine-tetrazole tautomerism: from theory to practical application in medicine and materials chemistry popup.stage_title Head Fokin Andrii A., Доктор хімічних наук Registration Date 20-02-2021 Organization National Technical University of Ukraine "Igor Sikorsky Kyiv Polytechnic Institute" popup.description2 Quantum chemical calculations of azidopurine-tetrazolopurine tautomerism were performed. The calculations were performed using two DFT functionalities (traditional B3LYP and M06-2X) in combination with sets of bases 6-31 + G (d, p) and aug-cc-pVDZ and using the PCM model. Dimethylformamide and chloroform were used as model solvents. The calculated energies of tautomers of 2,6-dphazopurines were compared with experimental results obtained by NMR spectroscopy. Also at these levels of theory, the model reaction of 9-methyl-2,6-dichloropurine with cyclohexyl thiolate anion at positions C2 and C6 and the reaction pathways of 2,6-diazido-9-methylpurine with cyclohexanthiolate anion were calculated, the effect of the solvent on the course of the reaction. Product Description popup.authors Gunchenko Pavel O Gaidai Oleksandr V. popup.nrat_date 2021-02-20 Close