The hydrogen bonds interaction between the 1,3-diphenylurea (DPU1), the NO2、N(CH3)2 displaces DPU1 (DPU2) and anions has been investigated by density functional theory/time-dependent density function theory. In the S0 states, the interaction between the N-H group and anions strengthened by introducing the -NO2, in contrary, the -N (CH3)2 weakened the hydrogen bonds between the N-H group and anions. In addition, Compared with the DPU1 hydrogen bond complexes, the substituent -NO2 and -N(CH3)2 induced the significant bathochromic shift of the first absorption peaks of the DPU2 hydrogen bond complexes, following the obviously charge transfer of the HOMO→LUMO electronic transition. In the first excited singlet state, the phenyl ring of DPU1 and DPU2 twisted along with the C-N, facilitating the intramolecular charge transfer. The hydrogen bond between the DPU1 and F- facilitated the excited state proton transfer. However, the double intermolecular hydrogen bonds formed between DPU1 and AcO-.
