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The density functional theory (DFT) with B3LYP/6-311G∗ level was used to study the azido-cyclization of 3,6-diazido-1,2,4,5-tetrazine (DAT) with the dimethylsulfoxide (DMSO) solvent based on the self-consistent reaction field (SCRF). The cyclization of DAT mainly occurs in the conversion azido→tetrazole, in which the molecular and electronic structure change significantly. The electrostatic potential...
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