Ab initio and TD-DFT study of the structural and spectroscopic properties of C۳۰H۱۰ as a new buckybowl

چکیده مقاله

In this study, the structural and spectroscopic properties of the C30H10 as a sub-fullerene and a new buckybowl was carried out by quantum mechanical computations using B3LYP method and 6–311++G(d,p) basis set. All of the parameters were evaluated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were described which revealed different charge transfer possibilities for the molecule. The chemical shifts (δ, ppm) were predicted for 1H and 13C atoms using GIAO method. Natural bond orbital (NBO) analysis was carried out to picture the charge transfer between the localized bonds and lone pairs. The Fukui function (FF) for local reactivity of C30H10 was calculated and related discussions were done.