American Chemical Society
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Probing the Interaction of NO with C60: Comparison between Endohedral and Exohedral Complexes

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journal contribution
posted on 2023-04-13, 08:29 authored by Hadiya Mecheri Abdulla, Peaush Gangwar, Pookkottu K. Sajith, C. N. Ramachandran
Recent advances in synthetic methodologies have opened new strategies for synthesizing stable metal-free electron spin systems based on fullerenes. Introducing nitric oxide (NO) inside a fullerene cage is one of the methods to attain this goal. In the present study, dispersion corrected density functional theory (B3LYP-D3) has been used to evaluate the structure, stability, and electronic properties of NO encapsulated fullerene NO@C60 and compared those with its exohedral fullerene NO.C60 analog. The calculated stabilization energy for NO@C60 is appreciably higher than NO.C60, and this difference is comprehended via the Quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) topological analyses. The delocalization of electron density of NO and the C60 cage in NO@C60 is discussed using electrostatic potential analysis. In addition, an attempt has been made to understand the different locations and orientations involving the interaction of two NO radicals and the fullerene C60. It is shown that the encapsulation of the NO dimer inside the C60 cage is an energetically unfavorable process. On the other hand, stable structures are obtained upon the physisorption of other NO on the surface of NO@C60 and NO.C60. The present work provides an in-depth understanding of the interaction of NO and C60 fullerene, its preferable position, and its orientation in both endohedral and exohedral complexes.