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A series of neutral and protonated five-membered ring cyclic ketene acetals have been examined computationally for any trends in nucleophilicity in the exocyclic methylene and for their ground state geometries. A total of 58 different species were examined, 29 neutral molecules and the corresponding 29 protonated species. The heteroatoms that were used in the heterocyclic ring were a combination of...
The global and local quantum chemical reactivity descriptors of a series of imidazole derivatives substituted at 2, 4, and 5 positions with different groups including electron-donating and electron-withdrawing substituents have been calculated using the B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) methods. The substituents have been selected to cover a wide range of electronic effects. Considering the...
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