Investigation of curvature effects on the nitrogen and boron electric field gradient and chemical shielding tensors in the mono-BN-substituted fullerenes: A density functional theory

► φi at N sites increases suggesting that N relaxes outside the surface of cage. ► An increasing trend is observed for CSI and CQ of N sites as curvature increases. ► σ11 and σ22, as well as qzz and qyy show an upward trend as curvature increases. ► 15N CSA shows downward trend with an increase in curvature. ► Comparing curved and relaxed fragments shows sensitivity of CS and EFG to curvature.