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Theoretical studies on the interaction of oleoyl sarcosine with the surface of apatite

1999; Elsevier BV; Volume: 440; Issue: 3 Linguagem: Inglês

10.1016/s0039-6028(99)00810-9

1879-2758

Jari Gordeijev, Pipsa Hirva,

Spectroscopy and Quantum Chemical Studies

Abstract Quantum chemical methods were used to study interactions of models of oleoyl sarcosine ( N -oleoyl- N -methyl-amino carboxylic acid) with the Ca 2+ ion and the surface calcium of apatite. Geometry optimizations revealed that oleoyl sarcosine can form either bidentate or tridentate structures with Ca 2+ ions. Modification of the functional group in the sarcosine model to investigate its influence on the interaction energies showed that the interaction energies vary with the group. Comparison of interactions of the Ca 2+ ions and the surface calcium of apatite showed the interaction energies to change with the functional group in a similar way.