Reactivity of 2,2‐disubstituted quinazolinone towards electrophilic substitution: First in silico design to verify experimental evidence of quinazolinone‐based new organic compounds
Abstract:In a previous report, we have already synthesized dinitro and dibromo derivatives of 2,2-disubstituted-quinazolin-4(1H)-one by a facile method. In order to give insight to our experimental results, we herein report on the theoretical investigations of reactivity of synthesized quinazolinone toward bromination and nitration by using density functional theory (DFT) calculations. The optimized molecular geometries of these compounds by using the B3LYP/6-31G (d, p) method have been compared with their X-ray struct… Show more
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