摘要
Density\|functional theory (DFT) approach of B3LYP/6\|31G\+* has been employed to calculate the six possible configurations of ammonium cation\|benzene complex (NH\++\-4\|C\-6H\-6). The calculation result released that the asymmetrical configuration of this complex with two hydrogen atoms pointing to the benzene ring was the most stable structure. Structural characteristics, molecular interaction fashion and thermodynamic parameters indicated that NH\++\-4 was bound to benzene through hydrogen bonding interaction.
Density\|functional theory (DFT) approach of B3LYP/6\|31G\+* has been employed to calculate the six possible configurations of ammonium cation\|benzene complex (NH\++\-4\|C\-6H\-6). The calculation result released that the asymmetrical configuration of this complex with two hydrogen atoms pointing to the benzene ring was the most stable structure. Structural characteristics, molecular interaction fashion and thermodynamic parameters indicated that NH\++\-4 was bound to benzene through hydrogen bonding interaction.
基金
Projectsupportedbythe"86 3"HighTechnologyProgramofChina (GrantNo .86 3 10 3 0 4 01)andtheNationalNaturalScienceFoundationofChina (GrantNo .2 94 0 30 2 7)
