Theoretical study of interaction of amide molecules with kaolinite

The interaction of amide (including formamide (FA), acetamide (AA), cis-N-methylformamide (NMFA1), trans-N-methylformamide (NMFA2), cis-N-methylacetamide (NMA1) and trans-N-methylacetamide (NMA2)) with kaolinite has been researched by B3LYP/6-31G(d). Si6O18H12, Al6O24H30 and Si6Al6O42H42 for SiO, AlO surfaces and isolated kaolinite. Various gas state propertied were calculated. The differences among the structures were explored. The stability trend of different molecules and interactions were also discussed.