The structure and spectroscopic properties of C30H10 as a new buckybowl: DFT and TD-DFT study

In this work, C30H10 properties as a new nanostructure were studied by using B3LYP method and 6-311++G(d,p) basis set. All of the structural properties were computed by 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 the different charge transfer possibilities within 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 several thermodynamic properties (partition function, Cp, Cv, entropy and enthalpy) at room temperature were calculated.

کلیدواژه ها:

C30H10 ، TD-DFT ، DFT ، NBO ، Carbon nanostructure ، Sub-fullerene