Ab initio and TD-DFT study of the structural and spectroscopic properties of C₃₀H₁₀ as a new buckybowl

ABSTRACT

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.

KEYWORDS:

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

Acknowledgment

The authors are grateful to University of Kashan for supporting this work by Grant No. 463577/4.