Theoretical study on stability and spectroscopy of C84O2 based on C84(D(2d))

Area of Science:

• Computational Chemistry
• Materials Science
• Nanotechnology

Background:

• Fullerenes, such as C84, are carbon nanomaterials with unique electronic and structural properties.
• Functionalization of fullerenes, like oxidation to C84O2, can significantly alter their stability and characteristics.
• Understanding isomer stability is crucial for predicting and controlling fullerene derivative properties.

Purpose of the Study:

• To investigate the relative stabilities of 23 possible C84O2 isomers based on the C84(D(2d)) cage.
• To identify the most stable C84O2 isomer and characterize its structural and electronic properties.
• To compare the properties of C84O2 isomers with the parent C84(D(2d)) fullerene.

Main Methods:

• Density Functional Theory (DFT) calculations were employed at the B3LYP/6-31G(d) level.
• Relative energies of 23 C84O2 isomers were computed.
• Nuclear Independent Chemical Shift (NICS) values were calculated to assess aromaticity.

Main Results:

• The 1,5,8,9-C84O2 isomer, featuring a same-ring adduct with annulene-like structures, was identified as the most stable.
• The energy gap of C84O2 isomers is narrower than that of C84(D(2d)).
• The same-ring adduct isomer exhibits higher aromaticity and upfield chemical shifts for bridged carbon atoms compared to C84(D(2d)).

Conclusions:

• The 1,5,8,9-C84O2 isomer represents the most stable configuration for this fullerene oxide.
• Same-ring adducts enhance aromaticity and modify electronic properties of C84 fullerenes.
• The optimal region for NICS calculations is within 0.2 nm from the cage center.