LAUSR

Similar to C60, there are some heterofullerenes that have the right combination of size and stability to serve as the host for a large variety of atoms and molecules. In this context, the present study theoretically investigates the endohedral complexes of doped C60 fullerenes, C30X15Y15 (X = B, Al and Y = N, P) with HnYF3−n (Y = N, P and n = 1, 2) guest molecules. First, the effects of substitutional co-doping of C60 with B/N, B/P, Al/N, and Al/P have been systematically studied. Among the heterofullerenes that we have considered, C30B15N15 is thermodynamically the most stable C60 analogue followed by C30Al15N15 and the phosphorus-containing cages are unstable. Then we have analyzed the distribution of the Laplacian of electron density to show that these heterofullerenes are potentially able to form several lump–hole interactions with the encapsulated molecules. In the second part, the incorporation of HnYF3−n guest molecules inside the two stable hosts, C30B15N15 and C30Al15N15, has been investigated. Eight minimum energy structures have been found involving pnicogen and triel bonds. The interaction energies, equilibrium geometries, and harmonic vibrational frequencies of the endohedral complexes have been calculated. The results indicate that all the guest molecules are stabilized inside the cages. The most pronounce interaction energy (−31.88 kcal mol−1) is observed for H2NF@C30B15N15. Analysis of natural bond orbitals reveals the significant role of orbital interactions within the investigated endohedral complexes. The charge transfer energies are found to be up to 58.06 and 47.10 kcal mol−1 in HnYF3−n@C30Al15N15 and HnYF3−n@C30B15N15, respectively.