An experimental and mechanism study on the regioselective click reaction toward the synthesis of thiazolidinone-triazole

Clicks: 157
ID: 265366
2021
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Abstract
An efficient procedure for the synthesis of novel thiazolidinone triazoles through 32 cycloaddition reactions in the presence of copper(I) species was described, and the molecular mechanism of this 32CA was investigated computationally. Different possible pathways for CA process have been studied to achieve this goal, including pathways for both regioisomers 1,4- and 1,5-triazoles (uncatalyzed, mono-copper, di-copper) and also mono- and di-copper stepwise pathways for 1,4-disubstituted triazole. It was exhibited that the most convenient route in terms of energy barriers includes two copper ions. Based on the calculation, the reaction follows a di-copper stepwise mechanism involving the formation of a six-membered ring and then undergoes a ring contraction to a five-membered ring. The regiochemistry of the reaction was investigated based on local and global reactivity indices of reactants, the transition state stabilities calculation. The electron reorganization along the uncatalyzed one-step mechanism has been investigated by the ELF topological analysis of the bonding changes along with the CA reaction.
Reference Key
darroudi2021anheliyon Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Darroudi, M.
Journal Heliyon
Year 2021
DOI
10.1016/j.heliyon.2021.e06113
URL
Keywords Keywords not found

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