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2016•Fullerenes Nanotubes and Carbon NanostructuresRequires access

Ab initio and TD-DFT study of the structural and spectroscopic properties of C30H10as a new buckybowl

Syamak Nasiri Kokhdan, Adel Reisi‐Vanani, Masood Hamadanian

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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.

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What this paper is about

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.

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Available 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.

Key concepts: Natural bond orbital, HOMO/LUMO, Density functional theory, Lone pair, Fukui function, Computational chemistry, Ab initio, Basis set

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