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The effect of π–π stacking between substituted benzene and benzamide on the properties of –CONH2 functional group, as an important unit in the drugs activities, was studied at the M06-2X/6-311++G(d,p) level of theory. All substituents enhanced the π–π interaction energies, where a reasonably good correlation was found between the interaction energies and Hammett constants of substituents. A linear...
The catalytic effects of C8–H···O5′ hydrogen bond on 3-methyl-2′-deoxyadenosine (3-MDA) depurination has been studied based on the properties of substituents located at the O5′ position using the quantum mechanical calculations at the B3LYP/6-311++G(d,p) level of theory. The energy of intramolecular hydrogen bond ( EHB ) was estimated based on the topological properties of...
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