ABSTRACT
Chemically modified fullerenes are emerging as an important class of technological materials. This study deals with one such category of modified fullerenes, viz., heterofullerenes. Structure-property relationships of Pd, Ni and N-substituted heterofullerenes were probed using density functional theory calculations. Distortion in spheroid of C cage during formation of three different heterofullerenes, viz., C
M, C
N
M and C
N
M (
), was analyzed from DFT optimised geometries and13C NMR characterisation. NBO analysis was done to identify the strength of bonds based on their bond orders and coordination of metal M with C and N atoms. Extent of delocalisation of π electrons in terms of aromaticity of C
after foreign atoms substitution was examined by NICS(0) characterisation. HOMO-LUMO gap, ionisation potential, electron affinity and chemical potential were calculated to obtain insights into the reactivities and stabilities of the heterofullerenes with reference to C
. Amongst C
M, C
N
M and C
N
M heterofullerenes, C
N
M and C
N
M were concluded to be the most stable and reactive heterofullerenes, respectively.
Disclosure statement
No potential conflict of interest was reported by the authors.