LAUSR

Abstract Interaction mechanisms of fullerene derivatives and various types of molecules have been paid increasing attention. In this research, interaction mechanism, structural and electronic properties, natural bond orbital (NBO) analyses of 4-Phenylpyridine (4-phpy) interacted undoped or doped (B or Si) C60 fullerenes were examined based on quantum mechanical calculations. Bond order and binding energy results suggest a possible chemisorption between nitrogen atom of 4-phpy and boron or silicon atoms of doped fullerene cages and the examined B- or Si-doped complexes yielded with higher binding energies in water media calculations. Results also show that unlike C60…4-phpy indicating a very weak binding energy, B or Si doped C60 fullerenes can be used to carry 4-phpy molecule for various purposes including drug delivery systems.