A B3LYP and MP2(full) theoretical investigation into the strength of the C-NO2 bond upon the formation of the molecule-cation interaction between Na+ and the nitro group of nitrotriazole or its methyl derivatives.

The changes of bond dissociation energy (BDE) in the C-NO2 bond and nitro group charge upon the formation of the molecule-cation interaction between Na+ and the nitro group of 14 kinds of nitrotriazoles or methyl derivatives were investigated using the B3LYP and MP2(full) methods with the 6-311++G**, 6-311++G(2df,2p) and aug-cc-pVTZ basis sets. The strength of the C-NO2 bond was enhanced in comparison with that in the isolated nitrotriazole molecule upon the formation of molecule-cation interaction. The increment of the C-NO2 bond dissociation energy (ΔBDE) correlated well with the molecule-cation interaction energy.

Theoretical investigation on the structure and thermodynamic properties of the 2,4-dinitroimidazole complex with methanol.

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.