Open and capped (5,5) armchair SWCNTs: A comparative study of DFT-based reactivity descriptors

► We have calculated DFT-based various local reactivity descriptors. ► MPA and NBO analyses are used to calculate these reactivity descriptors. ► Fukui functions and the corresponding local softness display similar trend. ► C atoms in the edge region exhibit different reactivity pattern than the middle portion of SWCNTs. ► Relative electrophilicity and dual reactivity descriptor seem to be reliable.