Theoretical investigation of the hydrogen bond interactions of methanol and dimethylamine with hydrazone and its derivatives

摘要: The interactions between hydrogen bond donors (dimethylamine (DMA) and methanol (MeOH)) acceptors (formaldehyde dimethylhydrazone, acetaldehyde N,N-dimethylhydrazone N-nitrosodimethylamine) were theoretically investigated by DFT. bonding found on several sites of the acceptors. important properties structure, binding energy, enthalpy formation, Gibbs free energy formation equilibrium constant investigated. Compared to monomer, DMA complexes show a small red shift NH-stretching vibrational transition but significantly intensity enhancement. On other hand, MeOH have large relatively enhancement OH-stretching transition. Atoms-in-molecules analysis revealed that types interaction present in complexes. Since natural orbital overestimated effect charge transfer, more reliable localized molecular decomposition was performed it shows major contribution total is electrostatic interaction. All these parameters suggest donor strength substantially greater than DMA.