The hybrid density functional theory at ab initio level was applied to study solvent effects on geometrical structures, charge distribution, and solvatochromic shifts of 4-nitro-buta-1,3-dienylamine molecule. The super-molecular structures of the solute and the solvent molecules connected by hydrogen bonding have been constructed for four kinds of polar solvents. The long range interaction simulated by polarizable continuum model, the hydrogen bonding interaction, and the whole interaction between the solute and the medium were separately investigated. The numerical results show that the hydrogen bonding interaction may induce a large variation of the structures and properties of 4-nitro-buta-1,3-dienylamine molecule. As a result, the hydrogen bonding interaction should be considered when one intends to simulate the solvent effects accurately.

Key words: hydrogen bonding, solvent effect, hybrid density functional theory, donor-acceptor polyene