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The structure and thermodynamic properties of the 2, 4-dinitroimidazole complex with methanol were investigated using the B3LYP and MP2(full) methods with the 6-31++G(2d,p) and 6-311++G(3df,2p) basis sets. Four types of hydrogen bonds [N–H⋯O, C–H⋯O, O–H⋯O (nitro oxygen) and O–H⋯π] were found. The hydrogen-bonded complex having the highest binding energy had a N–H⋯O hydrogen bond. Analyses of natural...
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