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Consecutive Utilization of Mechanochemical and Microwave Methods for the Synthesis of Boc-2- amino-quinazolin-4(3H)-ones and DFT Study of Mechanism 6π-Diazaelectrocyclization Process

Sustainable organic synthesis Guanylation of aromatic amines and thermal electrocyclization could be carried out by consecutive employment of sustainable synthetic methods - mechanosynthesis and microwave irradiation. Quantum-chemical calculations DFT methods suggest the mechanistic details, with crucial involvement of solvation in the key processes - elimination of Boc substituent and 1, 5 H-shift. Relative reactivities and regioselectivities of series of aromatic guanidines was predicted correctly.

Guanylation ; electrocyclization ; DFT

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