A Dft Investigation of the Interaction of B- And Al-Doped C60 Fullerenes with Cyclopropylpipezarine

Abstract

Interactions and natural bond orbital analysis of cyclopropylpiperazine(cppp) and B- or Al-doped C₆₀ fullerenes are investigated by quantum mechanical calculations. The structural and electronic properties, such as NH stretching vibrations, nuclear magnetic shielding tensors of ²⁷Al and ¹¹B nuclei or the energy gap are also investigated. All calculations are carried out in the gas phase and water media. Results of the bond order and the binding energy suggest that chemisorption occurs between the cppp nitrogen atom and boron or aluminum atoms of fullerenes. The Alcomplex in water is foundto have the highest binding energy. Further, AlC₅₉…cppp complexes have a slightly higher kinetic stability and a low chemical reactivity. However, BC₅₉…cppp works as a function-type sensor for cppp.